Документ взят из кэша поисковой машины. Адрес оригинального документа : http://kodomo.fbb.msu.ru/~a_anisenko/term6/nap_opt.arc Дата изменения: Fri Mar 9 22:33:12 2012 Дата индексирования: Mon Oct 1 21:43:11 2012 Кодировка:

SUMMARY OF PM6 CALCULATION

MOPAC2009 (Version: 9.126L)
Fri Mar 9 22:33:12 2012

Empirical Formula: C10 H8 = 18 atoms

PM6
napthalene



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

HEAT OF FORMATION = 40.08307 KCAL = 167.70755 KJ
TOTAL ENERGY = -1332.43314 EV
ELECTRONIC ENERGY = -6843.93875 EV
CORE-CORE REPULSION = 5511.50561 EV
GRADIENT NORM = 0.73002
DIPOLE = 0.00043 DEBYE POINT GROUP: D2h
NO. OF FILLED LEVELS = 24
IONIZATION POTENTIAL = 8.881879 EV
HOMO LUMO ENERGIES (EV) = -8.882 -0.400
MOLECULAR WEIGHT = 128.173
COSMO AREA = 167.25 SQUARE ANGSTROMS
COSMO VOLUME = 166.60 CUBIC ANGSTROMS

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
H 15 H 11 7.21325
H 17 H 13 5.53855
C 1 C 10 0.00069
SCF CALCULATIONS = 18
COMPUTATION TIME = 0.160 SECONDS


FINAL GEOMETRY OBTAINED CHARGE
PM6
napthalene

C 2.44716268 +1 -0.68048496 +1 0.01142071 +1 -0.1406
C 2.42474246 +1 0.74550976 +1 0.00487003 +1 -0.1407
C 1.23063416 +1 1.42103851 +1 -0.00634552 +1 -0.1634
C -0.00802928 +1 0.70372558 +1 -0.01219565 +1 0.0168
C -1.26852863 +1 1.38189066 +1 -0.02418025 +1 -0.1634
C -2.44090164 +1 0.66907461 +1 -0.02902147 +1 -0.1407
C -2.41848153 +1 -0.75681656 +1 -0.02241267 +1 -0.1407
C -1.22446829 +1 -1.43272097 +1 -0.01068551 +1 -0.1633
C 0.01430700 +1 -0.71506536 +1 -0.00532440 +1 0.0168
C 1.27460321 +1 -1.39336137 +1 0.00710027 +1 -0.1634
H 3.41031202 +1 -1.18789397 +1 0.02080097 +1 0.1458
H 3.37168729 +1 1.28278126 +1 0.00904631 +1 0.1458
H 1.20205150 +1 2.50949184 +1 -0.01176490 +1 0.1499
H -1.27407274 +1 2.47068648 +1 -0.02921381 +1 0.1499
H -3.40425810 +1 1.17623578 +1 -0.03845791 +1 0.1458
H -3.36542889 +1 -1.29409047 +1 -0.02645471 +1 0.1458
H -1.19585607 +1 -2.52098981 +1 -0.00545259 +1 0.1498
H 1.28022642 +1 -2.48208627 +1 0.01200849 +1 0.1499