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
|