Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.cmm.msu.ru/~blackdaffodil/term6/napthalene/napthalene_opt.arc Дата изменения: Sat Mar 9 18:27:58 2013 Дата индексирования: Fri Feb 28 16:39:03 2014 Кодировка:

SUMMARY OF PM6 CALCULATION

MOPAC2009 (Version: 9.126L)
Sat Mar 9 18:27:58 2013

Empirical Formula: C10 H8 = 18 atoms

PM6
napthalene.pdb



GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED

HEAT OF FORMATION = 40.08236 KCAL = 167.70458 KJ
TOTAL ENERGY = -1332.43317 EV
ELECTRONIC ENERGY = -6843.82543 EV
CORE-CORE REPULSION = 5511.39226 EV
GRADIENT NORM = 0.33836
DIPOLE = 0.00019 DEBYE POINT GROUP: D2h
NO. OF FILLED LEVELS = 24
IONIZATION POTENTIAL = 8.881487 EV
HOMO LUMO ENERGIES (EV) = -8.881 -0.400
MOLECULAR WEIGHT = 128.173
COSMO AREA = 167.10 SQUARE ANGSTROMS
COSMO VOLUME = 166.41 CUBIC ANGSTROMS

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
H 15 H 11 7.21306
H 17 H 13 5.53983
H 16 H 14 0.00041
SCF CALCULATIONS = 19
COMPUTATION TIME = 0.168 SECONDS


FINAL GEOMETRY OBTAINED CHARGE
PM6
napthalene.pdb

C 2.44706386 +1 -0.68076373 +1 0.01165961 +1 -0.1408
C 2.42492176 +1 0.74500812 +1 0.00385919 +1 -0.1408
C 1.23089894 +1 1.42094549 +1 -0.00771696 +1 -0.1634
C -0.00783750 +1 0.70375523 +1 -0.01213576 +1 0.0169
C -1.26834137 +1 1.38209645 +1 -0.02419994 +1 -0.1633
C -2.44077471 +1 0.66921727 +1 -0.02820952 +1 -0.1408
C -2.41850240 +1 -0.75664757 +1 -0.02064284 +1 -0.1408
C -1.22449386 +1 -1.43260794 +1 -0.00900263 +1 -0.1634
C 0.01420481 +1 -0.71527497 +1 -0.00451857 +1 0.0170
C 1.27473715 +1 -1.39358519 +1 0.00773516 +1 -0.1634
H 3.41019572 +1 -1.18831002 +1 0.02099003 +1 0.1458
H 3.37181977 +1 1.28234000 +1 0.00728493 +1 0.1458
H 1.20400109 +1 2.50940193 +1 -0.01375130 +1 0.1499
H -1.27529228 +1 2.47079146 +1 -0.02988554 +1 0.1499
H -3.40394385 +1 1.17649986 +1 -0.03732131 +1 0.1458
H -3.36534949 +1 -1.29379738 +1 -0.02423470 +1 0.1458
H -1.19758630 +1 -2.52107091 +1 -0.00303001 +1 0.1499
H 1.28158105 +1 -2.48234916 +1 0.01354254 +1 0.1499