Hydrogen bond
CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?
Author(s): Feng Feng, Huan Wang, Wei-Hai Fang, Jian-Guo Yu
Publication year: AUG 2009
Journal / Book title: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
RM1BH calculations can be very easily carried out in MOPAC2009 by using the keyword RM1 and passing the parameters in file RM1BH.rm1 via the keyword EXTERNAL, as follows:
- Download, unzip, and copy the file RM1BH.rm1 to the same folder where your MOPAC input .mop file is;
- In the first line of the input .mop file, use both keywords RM1 and EXTERNAL=RM1BH.rm1
That is it! Your calculations will now be MOPAC2009 RM1BH calculations.
Excerpt from the article:
Image
RM1 EXTERNAL=RM1BH.rm1 RM1_BH calculation of a hydrogen bonded system C 0.00000000 +0 0.0000000 +0 0.0000000 +0 -0.0134 N 1.47445606 +1 0.0000000 +0 0.0000000 +0 1 0 0 -0.3567 C 1.38027712 +1 118.6731579 +1 0.0000000 +0 2 1 0 0.1793 H 1.10145696 +1 117.6043604 +1 -0.0031480 +1 3 2 1 0.1280 C 1.36130551 +1 121.0069035 +1 179.9992839 +1 3 2 1 -0.4015 H 1.09112441 +1 120.5492611 +1 0.0007056 +1 5 3 4 0.1528 C 1.44641555 +1 118.6723227 +1 179.9994245 +1 5 3 4 0.4045 N 1.35115884 +1 120.2265699 +1 -0.0042322 +1 7 5 6 -0.3999 H 1.00482854 +1 120.3505569 +1 0.0023511 +1 8 7 5 0.2384 H 1.03114712 +1 122.3374321 +1 179.9943055 +1 8 7 5 0.3118 N 1.36739294 +1 121.9873945 +1 179.9959143 +1 7 5 6 -0.5016 C 1.38938065 +1 118.1533559 +1 -179.9970263 +1 11 7 8 0.4907 O 1.23351212 +1 121.0561659 +1 -179.9969841 +1 12 11 7 -0.4223 H 1.10448496 +1 111.0709532 +1 60.1629250 +1 1 2 3 0.0680 H 1.10448514 +1 111.0718477 +1 -60.1681015 +1 1 2 3 0.0680 H 1.10416772 +1 112.2214041 +1 179.9968272 +1 1 2 3 0.1137 C 7.63459580 +1 152.1866924 +1 179.9310927 +1 10 8 9 0.0109 N 1.45484138 +1 17.9608393 +1 179.8748856 +1 17 10 8 -0.2606 C 1.42555238 +1 126.8188125 +1 179.7971969 +1 18 17 10 0.0219 H 1.08970747 +1 122.2384264 +1 0.0717386 +1 19 18 17 0.1646 N 1.34183856 +1 112.0764349 +1 -179.9393636 +1 19 18 17 -0.1829 C 1.40287793 +1 104.8020742 +1 179.9979901 +1 21 19 20 -0.2856 C 1.42788991 +1 129.8071180 +1 179.9942828 +1 22 21 19 0.5068 O 1.23330488 +1 128.2417915 +1 -0.0053816 +1 23 22 21 -0.4349 N 1.41796154 +1 115.0271250 +1 179.9971849 +1 23 22 21 -0.4774 H 1.07577588 +1 118.8220149 +1 0.0025351 +1 25 23 24 0.3300 C 1.40717740 +1 120.9098180 +1 -179.9957273 +1 25 23 24 0.4324 N 1.37237329 +1 117.4763325 +1 0.0059011 +1 27 25 26 -0.4447 H 1.02051695 +1 122.7083815 +1 0.0072875 +1 28 27 25 0.2888 H 1.00518992 +1 119.3350396 +1 -179.9978011 +1 28 27 25 0.2476 N 1.37298238 +1 126.0935130 +1 -179.9905055 +1 27 25 26 -0.4307 C 1.38197090 +1 111.7899603 +1 179.9934404 +1 31 27 28 0.2244 H 1.10441750 +1 118.8223619 +1 -112.3188495 +1 17 10 8 0.0642 H 1.10440138 +1 119.0389785 +1 112.8908891 +1 17 10 8 0.0642 H 1.10392601 +1 93.3441597 +1 0.2514202 +1 17 10 8 0.1014
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** Site#: 3400 For non-commercial use only Version 9.271W **
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** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 9.271W web: OpenMOPAC.net Days remaining: 362 **
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** **
** MOPAC2009 **
** **
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RM1 CALCULATION RESULTS
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* CALCULATION DONE: Thu Oct 1 15:40:04 2009 *
* RM1 - The RM1 Hamiltonian to be used
* EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING FILE
RM1BH.rm1
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
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RM1 EXTERNAL=RM1BH.rm1
RM1_BH calculation of a hydrogen bonded system
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C 0.00000000 0.0000000 0.0000000
2 N 1.47445606 * 0.0000000 0.0000000 1 0 0
3 C 1.38027712 * 118.6731579 * 0.0000000 2 1 0
4 H 1.10145696 * 117.6043604 * -0.0031480 * 3 2 1
5 C 1.36130551 * 121.0069035 * 179.9992839 * 3 2 1
6 H 1.09112441 * 120.5492611 * 0.0007056 * 5 3 4
7 C 1.44641555 * 118.6723227 * 179.9994245 * 5 3 4
8 N 1.35115884 * 120.2265699 * -0.0042322 * 7 5 6
9 H 1.00482854 * 120.3505569 * 0.0023511 * 8 7 5
10 H 1.03114712 * 122.3374321 * 179.9943055 * 8 7 5
11 N 1.36739294 * 121.9873945 * 179.9959143 * 7 5 6
12 C 1.38938065 * 118.1533559 * -179.9970263 * 11 7 8
13 O 1.23351212 * 121.0561659 * -179.9969841 * 12 11 7
14 H 1.10448496 * 111.0709532 * 60.1629250 * 1 2 3
15 H 1.10448514 * 111.0718477 * -60.1681015 * 1 2 3
16 H 1.10416772 * 112.2214041 * 179.9968272 * 1 2 3
17 C 7.63459580 * 152.1866924 * 179.9310927 * 10 8 9
18 N 1.45484138 * 17.9608393 * 179.8748856 * 17 10 8
19 C 1.42555238 * 126.8188125 * 179.7971969 * 18 17 10
20 H 1.08970747 * 122.2384264 * 0.0717386 * 19 18 17
21 N 1.34183856 * 112.0764349 * -179.9393636 * 19 18 17
22 C 1.40287793 * 104.8020742 * 179.9979901 * 21 19 20
23 C 1.42788991 * 129.8071180 * 179.9942828 * 22 21 19
24 O 1.23330488 * 128.2417915 * -0.0053816 * 23 22 21
25 N 1.41796154 * 115.0271250 * 179.9971849 * 23 22 21
26 H 1.07577588 * 118.8220149 * 0.0025351 * 25 23 24
27 C 1.40717740 * 120.9098180 * -179.9957273 * 25 23 24
28 N 1.37237329 * 117.4763325 * 0.0059011 * 27 25 26
29 H 1.02051695 * 122.7083815 * 0.0072875 * 28 27 25
30 H 1.00518992 * 119.3350396 * -179.9978011 * 28 27 25
31 N 1.37298238 * 126.0935130 * -179.9905055 * 27 25 26
32 C 1.38197090 * 111.7899603 * 179.9934404 * 31 27 28
33 H 1.10441750 * 118.8223619 * -112.3188495 * 17 10 8
34 H 1.10440138 * 119.0389785 * 112.8908891 * 17 10 8
35 H 1.10392601 * 93.3441597 * 0.2514202 * 17 10 8
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 N 1.4745 0.0000 0.0000
3 C 2.1367 1.2110 0.0000
4 H 1.5252 2.1271 -0.0001
5 C 3.4969 1.2664 0.0000
6 H 4.0128 2.2279 0.0000
7 C 4.2420 0.0267 0.0001
8 N 5.5930 0.0451 0.0001
9 H 6.0889 0.9190 0.0000
10 H 6.1564 -0.8186 0.0002
11 N 3.6211 -1.1916 0.0002
12 C 2.2320 -1.2194 0.0002
13 O 1.6169 -2.2886 0.0004
14 H -0.3971 0.5128 -0.8940
15 H -0.3971 0.5127 0.8941
16 H -0.4176 -1.0222 -0.0001
17 C 6.8621 -8.4205 0.0054
18 N 7.1809 -7.0010 0.0030
19 C 8.4815 -6.4175 0.0025
20 H 9.3892 -7.0205 0.0027
21 N 8.4327 -5.0765 0.0014
22 C 7.0642 -4.7677 0.0015
23 C 6.4140 -3.4965 0.0008
24 O 6.9287 -2.3757 0.0000
25 N 4.9970 -3.5475 0.0011
26 H 4.4447 -2.6243 0.0005
27 C 4.3180 -4.7801 0.0021
28 N 2.9461 -4.7473 0.0022
29 H 2.4153 -3.8756 0.0015
30 H 2.4328 -5.6115 0.0029
31 N 4.8996 -6.0238 0.0030
32 C 6.2793 -5.9450 0.0026
33 H 7.2780 -8.9160 0.9005
34 H 7.2848 -8.9202 -0.8841
35 H 5.7707 -8.5865 0.0017
Parameters read in from file: "RM1BH.rm1"
Parameters read in
Parameter Type Element Parameter
USS H -11.960677
ZS H 1.082674
BETAS H -5.765445
GSS H 13.983213
ALP H 3.068359
FN11 H 0.102889
FN21 H 5.901723
FN31 H 1.175012
FN12 H 0.064574
FN22 H 6.417857
FN32 H 1.938445
FN13 H -0.035674
FN23 H 2.804731
FN33 H 1.636552
USS C -51.725560
UPP C -39.407289
ZS C 1.850188
ZP C 1.768301
BETAS C -15.459324
BETAP C -8.236086
GSS C 13.053124
GSP C 11.334794
GPP C 10.951137
GP2 C 9.723951
HSP C 1.552151
ALP C 2.792821
FN11 C 0.074623
FN21 C 5.739216
FN31 C 1.043970
FN12 C 0.011771
FN22 C 6.924017
FN32 C 1.661596
FN13 C 0.037207
FN23 C 6.261589
FN33 C 1.631587
FN14 C -0.002707
FN24 C 9.000037
FN34 C 2.795579
USS N -70.851237
UPP N -57.977309
ZS N 2.374472
ZP N 1.978126
BETAS N -20.871245
BETAP N -16.671719
GSS N 13.087362
GSP N 13.212268
GPP N 13.699243
GP2 N 11.941040
HSP N 5.000008
ALP N 2.964225
FN11 N 0.060734
FN21 N 4.588929
FN31 N 1.378739
FN12 N 0.024386
FN22 N 4.627305
FN32 N 2.083707
FN13 N -0.022834
FN23 N 2.052747
FN33 N 1.867638
FN14 N -0.004000
FN24 N 16.000000
FN34 N 1.800000
USS O -96.949481
UPP O -77.890930
ZS O 3.179369
ZP O 2.553619
BETAS O -29.851012
BETAP O -29.151013
GSS O 14.002428
GSP O 14.956250
GPP O 14.145151
GP2 O 12.703255
HSP O 3.932172
ALP O 4.171967
FN11 O 0.230936
FN21 O 5.218287
FN31 O 0.903636
FN12 O 0.058599
FN22 O 7.429329
FN32 O 1.517546
FN13 O -0.050000
FN23 O 16.000000
FN33 O 1.800000
USS F -134.183696
UPP F -107.846609
ZS F 4.403379
ZP F 2.648416
BETAS F -70.000005
BETAP F -32.679827
GSS F 16.720913
GSP F 16.761426
GPP F 15.225810
GP2 F 14.865787
HSP F 1.997662
ALP F 6.000001
FN11 F 0.403020
FN21 F 7.204420
FN31 F 0.816530
FN12 F 0.070858
FN22 F 9.000016
FN32 F 1.438024
USS P -41.815332
UPP P -34.383425
ZS P 2.122401
ZP P 1.743280
BETAS P -6.135150
BETAP P -5.944421
GSS P 11.080593
GSP P 5.683392
GPP P 7.604176
GP2 P 7.402652
HSP P 1.161818
ALP P 1.909933
FN11 P -0.410635
FN21 P 6.087528
FN31 P 1.316503
FN12 P -0.162993
FN22 P 7.094726
FN32 P 1.907213
FN13 P -0.048871
FN23 P 8.999793
FN33 P 2.658578
USS S -55.167751
UPP S -46.529304
ZS S 2.133443
ZP S 1.874607
BETAS S -1.959107
BETAP S -8.774307
GSS S 12.488284
GSP S 8.569106
GPP S 8.523012
GP2 S 7.668633
HSP S 3.889789
ALP S 2.440156
FN11 S -0.746011
FN21 S 4.810380
FN31 S 0.593801
FN12 S -0.065193
FN22 S 7.207609
FN32 S 1.294920
FN13 S -0.006560
FN23 S 9.000002
FN33 S 1.800602
USS CL -118.473069
UPP CL -76.353303
ZS CL 3.864911
ZP CL 1.895931
BETAS CL -19.924304
BETAP CL -11.529352
GSS CL 15.360231
GSP CL 13.306712
GPP CL 12.565026
GP2 CL 9.663971
HSP CL 1.764899
ALP CL 3.693588
FN11 CL 0.129471
FN21 CL 2.977244
FN31 CL 1.467498
FN12 CL 0.002889
FN22 CL 7.098276
FN32 CL 2.500027
USS BR -113.483982
UPP BR -76.187200
ZS BR 5.731572
ZP BR 2.031476
BETAS BR -1.341398
BETAP BR -8.202260
GSS BR 17.115631
GSP BR 15.624193
GPP BR 10.735463
GP2 BR 8.860562
HSP BR 2.235128
ALP BR 2.867105
FN11 BR 0.986899
FN21 BR 4.284842
FN31 BR 2.000197
FN12 BR -0.927312
FN22 BR 4.540059
FN32 BR 2.016177
USS I -74.899978
UPP I -51.410238
ZS I 2.530038
ZP I 2.317387
BETAS I -4.193161
BETAP I -4.400384
GSS I 19.999741
GSP I 7.689577
GPP I 7.304883
GP2 I 6.854246
HSP I 1.416029
ALP I 2.141571
FN11 I -0.081477
FN21 I 1.560651
FN31 I 2.000021
FN12 I 0.059150
FN22 I 5.761113
FN32 I 2.204888
H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
Empirical Formula: C11 H14 N8 O2 = 35 atoms
MOLECULAR POINT GROUP : Cs
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 55
THIS SYSTEM CONTAINS 1 -HNCO- GROUPS.
YOU CAN SPECIFY "NOMM" OR "MMOK" REGARDING MOLECULAR MECHANICS CORRECTION
Geometry optimization using EF
-------------------------------------------------------------------------------
RM1 EXTERNAL=RM1BH.rm1
RM1_BH calculation of a hydrogen bonded system
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
RM1 CALCULATION
MOPAC2009 (Version: 9.271W)
Thu Oct 1 15:40:05 2009
No. of days left = 362
FINAL HEAT OF FORMATION = -51.26388 KCAL = -214.48807 KJ
TOTAL ENERGY = -3888.50825 EV
ELECTRONIC ENERGY = -25186.55943 EV POINT GROUP: Cs
CORE-CORE REPULSION = 21298.05118 EV
COSMO AREA = 298.43 SQUARE ANGSTROMS
COSMO VOLUME = 321.34 CUBIC ANGSTROMS
GRADIENT NORM = 0.55303
IONIZATION POTENTIAL = 7.939636 EV
HOMO LUMO ENERGIES (EV) = -7.940 -0.433
NO. OF FILLED LEVELS = 55
MOLECULAR WEIGHT = 290.284
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 4 H 33 12.48422
H 9 H 16 6.66794
H 15 H 34 2.59871
SCF CALCULATIONS = 1
COMPUTATION TIME = 0.452 SECONDS
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C 0.00000000 0.0000000 0.0000000
2 N 1.47445606 * 0.0000000 0.0000000 1 0 0
3 C 1.38027712 * 118.6731579 * 0.0000000 2 1 0
4 H 1.10145696 * 117.6043604 * -0.0031480 * 3 2 1
5 C 1.36130551 * 121.0069035 * 179.9992839 * 3 2 1
6 H 1.09112441 * 120.5492611 * 0.0007056 * 5 3 4
7 C 1.44641555 * 118.6723227 * 179.9994245 * 5 3 4
8 N 1.35115884 * 120.2265699 * -0.0042322 * 7 5 6
9 H 1.00482854 * 120.3505569 * 0.0023511 * 8 7 5
10 H 1.03114712 * 122.3374321 * 179.9943055 * 8 7 5
11 N 1.36739294 * 121.9873945 * 179.9959143 * 7 5 6
12 C 1.38938065 * 118.1533559 * -179.9970263 * 11 7 8
13 O 1.23351212 * 121.0561659 * -179.9969841 * 12 11 7
14 H 1.10448496 * 111.0709532 * 60.1629250 * 1 2 3
15 H 1.10448514 * 111.0718477 * -60.1681015 * 1 2 3
16 H 1.10416772 * 112.2214041 * 179.9968272 * 1 2 3
17 C 7.63459580 * 152.1866924 * 179.9310927 * 10 8 9
18 N 1.45484138 * 17.9608393 * 179.8748856 * 17 10 8
19 C 1.42555238 * 126.8188125 * 179.7971969 * 18 17 10
20 H 1.08970747 * 122.2384264 * 0.0717386 * 19 18 17
21 N 1.34183856 * 112.0764349 * -179.9393636 * 19 18 17
22 C 1.40287793 * 104.8020742 * 179.9979901 * 21 19 20
23 C 1.42788991 * 129.8071180 * 179.9942828 * 22 21 19
24 O 1.23330488 * 128.2417915 * -0.0053816 * 23 22 21
25 N 1.41796154 * 115.0271250 * 179.9971849 * 23 22 21
26 H 1.07577588 * 118.8220149 * 0.0025351 * 25 23 24
27 C 1.40717740 * 120.9098180 * -179.9957273 * 25 23 24
28 N 1.37237329 * 117.4763325 * 0.0059011 * 27 25 26
29 H 1.02051695 * 122.7083815 * 0.0072875 * 28 27 25
30 H 1.00518992 * 119.3350396 * -179.9978011 * 28 27 25
31 N 1.37298238 * 126.0935130 * -179.9905055 * 27 25 26
32 C 1.38197090 * 111.7899603 * 179.9934404 * 31 27 28
33 H 1.10441750 * 118.8223619 * -112.3188495 * 17 10 8
34 H 1.10440138 * 119.0389785 * 112.8908891 * 17 10 8
35 H 1.10392601 * 93.3441597 * 0.2514202 * 17 10 8
Empirical Formula: C11 H14 N8 O2 = 35 atoms
MOLECULAR POINT GROUP : Cs
EIGENVALUES
-40.41694 -40.19579 -38.63104 -37.90708 -36.51184 -36.32176 -34.17492 -34.09912
-33.80418 -32.74280 -31.25482 -28.22727 -27.88803 -27.29058 -25.16487 -24.06063
-23.91760 -23.41502 -21.16733 -20.16990 -19.24273 -19.03509 -18.98118 -18.48863
-17.96573 -17.15689 -17.05369 -16.80089 -16.45470 -16.26780 -15.85715 -15.26138
-15.17363 -15.06691 -14.94926 -14.80189 -14.62796 -14.19537 -13.92177 -13.78626
-13.59721 -13.15899 -13.15042 -12.61815 -12.25679 -11.55176 -10.99535 -10.93839
-10.46651 -10.35837 -10.19924 -10.02613 -9.75975 -9.69073 -7.93964 -0.43289
0.39335 0.58520 0.78660 1.27449 1.44479 1.69759 1.97760 2.13175
2.22003 2.66367 2.85800 3.08715 3.29142 3.32818 3.52697 3.58835
3.83828 3.93523 3.96199 4.03574 4.13818 4.24578 4.25308 4.50801
4.60942 4.78755 4.83042 4.86948 5.13333 5.47426 5.66100 5.79994
5.94828 6.06221 6.23198 6.29958 6.50068 6.62972 6.89565 7.04475
7.33291 7.69962
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C -0.013442 4.0134 1.14478 2.86866
2 N -0.356657 5.3567 1.53374 3.82292
3 C 0.179351 3.8206 1.16937 2.65128
4 H 0.127989 0.8720 0.87201
5 C -0.401542 4.4015 1.18545 3.21609
6 H 0.152826 0.8472 0.84717
7 C 0.404467 3.5955 1.14060 2.45494
8 N -0.399931 5.3999 1.47169 3.92824
9 H 0.238380 0.7616 0.76162
10 H 0.311717 0.6883 0.68828
11 N -0.501564 5.5016 1.74472 3.75685
12 C 0.490617 3.5094 1.14918 2.36021
13 O -0.422277 6.4223 1.90451 4.51777
14 H 0.068023 0.9320 0.93198
15 H 0.068018 0.9320 0.93198
16 H 0.113744 0.8863 0.88626
17 C 0.010939 3.9891 1.13990 2.84916
18 N -0.260511 5.2605 1.51230 3.74821
19 C 0.021743 3.9783 1.18977 2.78849
20 H 0.164659 0.8353 0.83534
21 N -0.182857 5.1829 1.78224 3.40062
22 C -0.285685 4.2857 1.16531 3.12038
23 C 0.506836 3.4932 1.13823 2.35494
24 O -0.434850 6.4348 1.89978 4.53507
25 N -0.477378 5.4774 1.55452 3.92286
26 H 0.330024 0.6700 0.66998
27 C 0.432388 3.5676 1.13897 2.42864
28 N -0.444655 5.4447 1.46684 3.97781
29 H 0.288744 0.7113 0.71126
30 H 0.247588 0.7524 0.75241
31 N -0.430748 5.4307 1.79010 3.64065
32 C 0.224394 3.7756 1.14444 2.63117
33 H 0.064140 0.9359 0.93586
34 H 0.064180 0.9358 0.93582
35 H 0.101330 0.8987 0.89867
DIPOLE X Y Z TOTAL
POINT-CHG. -4.928 3.815 0.003 6.232
HYBRID -0.807 0.887 0.001 1.199
SUM -5.735 4.702 0.003 7.416
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 N 1.4745 0.0000 0.0000
3 C 2.1367 1.2110 0.0000
4 H 1.5252 2.1271 -0.0001
5 C 3.4969 1.2664 0.0000
6 H 4.0128 2.2279 0.0000
7 C 4.2420 0.0267 0.0001
8 N 5.5930 0.0451 0.0001
9 H 6.0889 0.9190 0.0000
10 H 6.1564 -0.8186 0.0002
11 N 3.6211 -1.1916 0.0002
12 C 2.2320 -1.2194 0.0002
13 O 1.6169 -2.2886 0.0004
14 H -0.3971 0.5128 -0.8940
15 H -0.3971 0.5127 0.8941
16 H -0.4176 -1.0222 -0.0001
17 C 6.8621 -8.4205 0.0054
18 N 7.1809 -7.0010 0.0030
19 C 8.4815 -6.4175 0.0025
20 H 9.3892 -7.0205 0.0027
21 N 8.4327 -5.0765 0.0014
22 C 7.0642 -4.7677 0.0015
23 C 6.4140 -3.4965 0.0008
24 O 6.9287 -2.3757 0.0000
25 N 4.9970 -3.5475 0.0011
26 H 4.4447 -2.6243 0.0005
27 C 4.3180 -4.7801 0.0021
28 N 2.9461 -4.7473 0.0022
29 H 2.4153 -3.8756 0.0015
30 H 2.4328 -5.6115 0.0029
31 N 4.8996 -6.0238 0.0030
32 C 6.2793 -5.9450 0.0026
33 H 7.2780 -8.9160 0.9005
34 H 7.2848 -8.9202 -0.8841
35 H 5.7707 -8.5865 0.0017
ATOMIC ORBITAL ELECTRON POPULATIONS
1.14478 0.77370 1.07263 1.02234 1.53374 1.09188 1.08152 1.64951
1.16937 0.92606 0.87743 0.84779 0.87201 1.18545 0.95348 1.00159
1.26102 0.84717 1.14060 0.83877 0.87309 0.74307 1.47169 1.05708
1.18418 1.68699 0.76162 0.68828 1.74472 1.05767 1.19679 1.50239
1.14918 0.81548 0.80823 0.73649 1.90451 1.66276 1.28849 1.56651
0.93198 0.93198 0.88626 1.13990 1.04558 0.78546 1.01812 1.51230
1.07900 1.06338 1.60583 1.18977 0.84614 0.89236 1.04998 0.83534
1.78224 1.13642 1.08283 1.18137 1.16531 0.91133 0.92595 1.28310
1.13823 0.76853 0.87190 0.71451 1.89978 1.71623 1.26537 1.55346
1.55452 1.11733 1.12732 1.67821 0.66998 1.13897 0.83059 0.82016
0.77789 1.46684 1.04431 1.16607 1.76743 0.71126 0.75241 1.79010
1.03660 1.13099 1.47306 1.14444 0.86698 0.85474 0.90945 0.93586
0.93582 0.89867
TOTAL CPU TIME: 0.47 SECONDS
== MOPAC DONE ==
SUMMARY OF RM1 CALCULATION, Site No: 3400
MOPAC2009 (Version: 9.271W)
Thu Oct 1 15:40:05 2009
No. of days left = 362
Empirical Formula: C11 H14 N8 O2 = 35 atoms
RM1 EXTERNAL=RM1BH.rm1
RM1_BH calculation of a hydrogen bonded system
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -51.26388 KCAL = -214.48807 KJ
TOTAL ENERGY = -3888.50825 EV
ELECTRONIC ENERGY = -25186.55943 EV
CORE-CORE REPULSION = 21298.05118 EV
GRADIENT NORM = 0.55303
DIPOLE = 7.41587 DEBYE POINT GROUP: Cs
NO. OF FILLED LEVELS = 55
IONIZATION POTENTIAL = 7.939636 EV
HOMO LUMO ENERGIES (EV) = -7.940 -0.433
MOLECULAR WEIGHT = 290.284
COSMO AREA = 298.43 SQUARE ANGSTROMS
COSMO VOLUME = 321.34 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 4 H 33 12.48422
H 9 H 16 6.66794
H 15 H 34 2.59871
SCF CALCULATIONS = 1
COMPUTATION TIME = 0.452 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
RM1 EXTERNAL=RM1BH.rm1
RM1_BH calculation of a hydrogen bonded system
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 -0.0134
N 1.47445606 +1 0.0000000 +0 0.0000000 +0 1 0 0 -0.3567
C 1.38027712 +1 118.6731579 +1 0.0000000 +0 2 1 0 0.1794
H 1.10145696 +1 117.6043604 +1 -0.0031480 +1 3 2 1 0.1280
C 1.36130551 +1 121.0069035 +1 179.9992839 +1 3 2 1 -0.4015
H 1.09112441 +1 120.5492611 +1 0.0007056 +1 5 3 4 0.1528
C 1.44641555 +1 118.6723227 +1 179.9994245 +1 5 3 4 0.4045
N 1.35115884 +1 120.2265699 +1 -0.0042322 +1 7 5 6 -0.3999
H 1.00482854 +1 120.3505569 +1 0.0023511 +1 8 7 5 0.2384
H 1.03114712 +1 122.3374321 +1 179.9943055 +1 8 7 5 0.3117
N 1.36739294 +1 121.9873945 +1 179.9959143 +1 7 5 6 -0.5016
C 1.38938065 +1 118.1533559 +1 -179.9970263 +1 11 7 8 0.4906
O 1.23351212 +1 121.0561659 +1 -179.9969841 +1 12 11 7 -0.4223
H 1.10448496 +1 111.0709532 +1 60.1629250 +1 1 2 3 0.0680
H 1.10448514 +1 111.0718477 +1 -60.1681015 +1 1 2 3 0.0680
H 1.10416772 +1 112.2214041 +1 179.9968272 +1 1 2 3 0.1137
C 7.63459580 +1 152.1866924 +1 179.9310927 +1 10 8 9 0.0109
N 1.45484138 +1 17.9608393 +1 179.8748856 +1 17 10 8 -0.2605
C 1.42555238 +1 126.8188125 +1 179.7971969 +1 18 17 10 0.0217
H 1.08970747 +1 122.2384264 +1 0.0717386 +1 19 18 17 0.1647
N 1.34183856 +1 112.0764349 +1 -179.9393636 +1 19 18 17 -0.1829
C 1.40287793 +1 104.8020742 +1 179.9979901 +1 21 19 20 -0.2857
C 1.42788991 +1 129.8071180 +1 179.9942828 +1 22 21 19 0.5068
O 1.23330488 +1 128.2417915 +1 -0.0053816 +1 23 22 21 -0.4348
N 1.41796154 +1 115.0271250 +1 179.9971849 +1 23 22 21 -0.4774
H 1.07577588 +1 118.8220149 +1 0.0025351 +1 25 23 24 0.3300
C 1.40717740 +1 120.9098180 +1 -179.9957273 +1 25 23 24 0.4324
N 1.37237329 +1 117.4763325 +1 0.0059011 +1 27 25 26 -0.4447
H 1.02051695 +1 122.7083815 +1 0.0072875 +1 28 27 25 0.2887
H 1.00518992 +1 119.3350396 +1 -179.9978011 +1 28 27 25 0.2476
N 1.37298238 +1 126.0935130 +1 -179.9905055 +1 27 25 26 -0.4307
C 1.38197090 +1 111.7899603 +1 179.9934404 +1 31 27 28 0.2244
H 1.10441750 +1 118.8223619 +1 -112.3188495 +1 17 10 8 0.0641
H 1.10440138 +1 119.0389785 +1 112.8908891 +1 17 10 8 0.0642
H 1.10392601 +1 93.3441597 +1 0.2514202 +1 17 10 8 0.1013
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