Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.fbb.msu.ru/~blackdaffodil/term6/azulene/azulene_opt.arc Дата изменения: Sat Mar 9 18:22:57 2013 Дата индексирования: Fri Feb 28 07:05:14 2014 Кодировка:

SUMMARY OF PM6 CALCULATION

MOPAC2009 (Version: 9.126L)
Sat Mar 9 18:22:57 2013

Empirical Formula: C10 H8 = 18 atoms

PM6
azulene.pdb



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

HEAT OF FORMATION = 88.20766 KCAL = 369.06086 KJ
TOTAL ENERGY = -1330.86663 EV
ELECTRONIC ENERGY = -6799.46470 EV
CORE-CORE REPULSION = 5468.59807 EV
GRADIENT NORM = 0.71793
DIPOLE = 1.40727 DEBYE POINT GROUP: C2v
NO. OF FILLED LEVELS = 24
IONIZATION POTENTIAL = 8.336069 EV
HOMO LUMO ENERGIES (EV) = -8.336 -0.829
MOLECULAR WEIGHT = 128.173
COSMO AREA = 167.56 SQUARE ANGSTROMS
COSMO VOLUME = 167.23 CUBIC ANGSTROMS

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
H 15 H 11 7.40343
H 17 H 13 5.35506
H 18 H 12 0.03720
SCF CALCULATIONS = 108
COMPUTATION TIME = 0.992 SECONDS


FINAL GEOMETRY OBTAINED CHARGE
PM6
azulene.pdb

C 1.28464807 +1 -0.19859382 +1 -0.18443909 +1 -0.1022
C 2.66454155 +1 1.25925611 +1 1.33992991 +1 -0.1103
C 1.44781457 +1 0.71056002 +1 0.80719667 +1 -0.1628
C 3.93129961 +1 0.99130166 +1 0.95385699 +1 0.0251
C 5.14110534 +1 1.58707972 +1 1.54768254 +1 -0.2442
C 6.23439493 +1 1.08657895 +1 0.90248421 +1 -0.0852
C 5.80141593 +1 0.15066695 +1 -0.12882169 +1 -0.2512
C 4.42770306 +1 0.07488263 +1 -0.11454681 +1 0.0214
C 3.62001938 +1 -0.74660989 +1 -0.96802101 +1 -0.1174
C 2.27196451 +1 -0.86516269 +1 -0.99129554 +1 -0.1597
H 0.25135066 +1 -0.48850897 +1 -0.43012185 +1 0.1408
H 0.53866018 +1 1.09652992 +1 1.29090478 +1 0.1468
H 2.51861779 +1 1.97789427 +1 2.16002733 +1 0.1506
H 5.11587914 +1 2.29296652 +1 2.35444089 +1 0.1549
H 7.26866499 +1 1.31456717 +1 1.09204387 +1 0.1427
H 6.47962410 +1 -0.37436527 +1 -0.77276283 +1 0.1552
H 4.19899888 +1 -1.35041430 +1 -1.68385859 +1 0.1497
H 1.84173169 +1 -1.56443043 +1 -1.72351442 +1 0.1458