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SUMMARY OF PM6 CALCULATION

MOPAC2009 (Version: 9.126L)
Fri Mar 9 22:32:13 2012

Empirical Formula: C10 H8 = 18 atoms

PM6
azulene



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

HEAT OF FORMATION = 76.20252 KCAL = 318.83136 KJ
TOTAL ENERGY = -1330.86685 EV
ELECTRONIC ENERGY = -6799.99167 EV
CORE-CORE REPULSION = 5469.12482 EV
GRADIENT NORM = 0.92963
DIPOLE = 1.41037 DEBYE POINT GROUP: C2v
NO. OF FILLED LEVELS = 24
IONIZATION POTENTIAL = 8.336450 EV
HOMO LUMO ENERGIES (EV) = -8.336 -0.829
MOLECULAR WEIGHT = 128.173
COSMO AREA = 167.54 SQUARE ANGSTROMS
COSMO VOLUME = 167.27 CUBIC ANGSTROMS

MOLECULAR DIMENSIONS (Angstroms)

Atom Atom Distance
H 15 H 11 7.40152
H 17 H 13 5.35578
H 13 H 16 0.00605
SCF CALCULATIONS = 26
COMPUTATION TIME = 0.224 SECONDS


FINAL GEOMETRY OBTAINED CHARGE
PM6
azulene

C 1.37270840 +1 -0.18365030 +1 0.11538621 +1 -0.1022
C 1.56856142 +1 1.15123549 +1 0.24143597 +1 -0.1628
C 2.80009368 +1 1.89183412 +1 0.21658065 +1 -0.1101
C 4.05140728 +1 1.40807402 +1 0.05700156 +1 0.0250
C 5.27771490 +1 2.22426174 +1 0.03898536 +1 -0.2445
C 6.34790260 +1 1.39732989 +1 -0.14249388 +1 -0.0848
C 5.88260393 +1 0.01979301 +1 -0.25061522 +1 -0.2512
C 4.51186343 +1 0.00137599 +1 -0.13373996 +1 0.0212
C 3.67830852 +1 -1.16371955 +1 -0.18643284 +1 -0.1174
C 2.33135690 +1 -1.23883333 +1 -0.07858079 +1 -0.1597
H 0.33307220 +1 -0.54226045 +1 0.16516910 +1 0.1408
H 0.67698158 +1 1.77916683 +1 0.38406282 +1 0.1468
H 2.68122146 +1 2.97799350 +1 0.34431610 +1 0.1507
H 5.27725383 +1 3.29055379 +1 0.15411714 +1 0.1550
H 7.38548830 +1 1.67406947 +1 -0.20069732 +1 0.1426
H 6.53607580 +1 -0.81774563 +1 -0.39848716 +1 0.1552
H 4.23384960 +1 -2.10284263 +1 -0.33313973 +1 0.1497
H 1.87599917 +1 -2.23804964 +1 -0.14693706 +1 0.1458