SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:59:53 2021
No. of days remaining = 364
Empirical Formula: C48 Cl48 = 96 atoms
Z=2 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexachlorobenzene (HCLBNZ13)
H=-33.9 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -548.30161 KCAL/MOL = -2294.09396 KJ/MOL
H.o.F. per unit cell = -68.53770 KCAL, for 8 unit cells, unit cell = C6 Cl6
TOTAL ENERGY = -18715.65858 EV
ELECTRONIC ENERGY = -77854444.29263 EV
CORE-CORE REPULSION = 77835728.63405 EV
VOLUME OF UNIT CELL = 356.558 CUBIC ANGSTROMS
DENSITY = 2.653 GRAMS/CC
A = 10.559 ANGSTROMS
B = 5.588 ANGSTROMS
C = 6.676 ANGSTROMS
ALPHA = 101.233 DEGREES
BETA = 112.283 DEGREES
GAMMA = 82.082 DEGREES
VOLUME OF CLUSTER = 1426.23262 ANGSTROMS**3 = 858.897 CM**3/MOLE
GRADIENT NORM = 30.43746 = 3.10651 PER ATOM
NO. OF FILLED LEVELS = 264
IONIZATION POTENTIAL = 9.731642 EV
HOMO LUMO ENERGIES (EV) = -9.732 -1.646
MOLECULAR WEIGHT = 2278.2720
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.87 GPa
Tv( 98) Pressure: 0.20 GPa
Tv( 99) Pressure: 0.79 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 38 MINUTES AND 53.383 SECONDS
COMPUTATION TIME = 38 MINUTES AND 38.441 SECONDS
FINAL GEOMETRY OBTAINED
Z=2 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexachlorobenzene (HCLBNZ13)
H=-33.9 hr=nist
C 0.63808661 +1 0.15222941 +1 0.17647372 +1
C 1.97232212 +1 0.44502878 +1 -0.09448931 +1
C 2.28978938 +1 1.36340152 +1 -1.09332055 +1
Cl 0.24545796 +1 -0.97684964 +1 1.38316045 +1
Cl 3.20967120 +1 -0.30478835 +1 0.78404915 +1
Cl 3.90168044 +1 1.71518249 +1 -1.45928151 +1
C 1.27168687 +1 1.98635534 +1 -1.80584607 +1
C -0.05491157 +1 1.64132490 +1 -1.57825953 +1
C -0.38000414 +1 0.74764550 +1 -0.56345919 +1
Cl 1.60648389 +1 3.16339968 +1 -2.97409842 +1
Cl -1.24716496 +1 2.26929687 +1 -2.58859405 +1
Cl -2.00484939 +1 0.41187624 +1 -0.25313766 +1
C -1.61475154 +1 6.69347803 +1 3.84745338 +1
C -2.53071100 +1 5.91980859 +1 3.14086514 +1
C -2.13593396 +1 5.26512240 +1 1.97360200 +1
Cl -2.09975876 +1 7.47882949 +1 5.27873903 +1
Cl -4.13230528 +1 5.78415821 +1 3.68265723 +1
Cl -3.26739351 +1 4.34555188 +1 1.12669991 +1
C -0.82951098 +1 5.38088187 +1 1.50495930 +1
C 0.08726553 +1 6.15297375 +1 2.21318141 +1
C -0.30953496 +1 6.81536523 +1 3.37546170 +1
Cl -0.34868723 +1 4.59525184 +1 0.07348008 +1
Cl 1.68943069 +1 6.28574211 +1 1.67517189 +1
Cl 0.81645945 +1 7.75584278 +1 4.20836218 +1
C 2.73373333 +1 1.11152759 +1 -4.94343783 +1
C 4.06982691 +1 1.40289918 +1 -5.20517566 +1
C 4.39395791 +1 2.33515111 +1 -6.18898050 +1
Cl 2.33142317 +1 -0.02103489 +1 -3.74379430 +1
Cl 5.29750958 +1 0.63693046 +1 -4.32781973 +1
Cl 6.00976669 +1 2.68470029 +1 -6.53663870 +1
C 3.38147087 +1 2.96898330 +1 -6.90044268 +1
C 2.05375145 +1 2.61911190 +1 -6.68655904 +1
C 1.72095478 +1 1.71477091 +1 -5.68360060 +1
Cl 3.71899001 +1 4.15946925 +1 -8.05440065 +1
Cl 0.87041725 +1 3.24958874 +1 -7.70419668 +1
Cl 0.09505363 +1 1.37139374 +1 -5.38359177 +1
C 0.41247768 +1 7.61736439 +1 -1.25610054 +1
C -0.50513326 +1 6.84644634 +1 -1.96328677 +1
C -0.10410773 +1 6.16986468 +1 -3.11520896 +1
Cl -0.07284310 +1 8.42141608 +1 0.16375432 +1
Cl -2.11129723 +1 6.73284971 +1 -1.43406129 +1
Cl -1.23288570 +1 5.24321353 +1 -3.95518922 +1
C 1.20743312 +1 6.26734514 +1 -3.57385742 +1
C 2.12395144 +1 7.04105555 +1 -2.86760773 +1
C 1.72350602 +1 7.71860638 +1 -1.71549539 +1
Cl 1.69520770 +1 5.46146571 +1 -4.99125026 +1
Cl 3.72889572 +1 7.15712932 +1 -3.39958731 +1
Cl 2.85078413 +1 8.65335506 +1 -0.87677810 +1
C -7.59100311 +1 -0.66441098 +1 -1.29571796 +1
C -6.26630012 +1 -0.31714041 +1 -1.53150739 +1
C -5.95015464 +1 0.58640236 +1 -2.54124479 +1
Cl -7.92015959 +1 -1.84502722 +1 -0.12862921 +1
Cl -5.06257664 +1 -0.95818556 +1 -0.54277566 +1
Cl -4.32790926 +1 0.93168867 +1 -2.85986106 +1
C -6.97333608 +1 1.18260366 +1 -3.27385149 +1
C -8.30489512 +1 0.88468158 +1 -2.99733282 +1
C -8.61339583 +1 -0.03832461 +1 -2.00002019 +1
Cl -6.58857619 +1 2.31029394 +1 -4.48437838 +1
Cl -9.55074330 +1 1.62528082 +1 -3.86904128 +1
Cl -10.22435088 +1 -0.38536321 +1 -1.62775101 +1
C -7.52536142 +1 4.63402281 +1 2.54105890 +1
C -8.41408207 +1 5.24838843 +1 1.66551285 +1
C -8.35572461 +1 4.93833770 +1 0.30978051 +1
Cl -7.54323381 +1 5.02837066 +1 4.18957592 +1
Cl -9.54290797 +1 6.35964155 +1 2.26154749 +1
Cl -9.35756673 +1 5.69401400 +1 -0.80785518 +1
C -7.43861230 +1 3.99802841 +1 -0.14903262 +1
C -6.55263570 +1 3.38019494 +1 0.72683318 +1
C -6.60723719 +1 3.69451091 +1 2.08175373 +1
Cl -7.43030965 +1 3.59756280 +1 -1.79624490 +1
Cl -5.44196495 +1 2.25029570 +1 0.13395585 +1
Cl -5.60513921 +1 2.93690298 +1 3.19742610 +1
C -5.49242110 +1 0.30394436 +1 -6.40332189 +1
C -4.16533644 +1 0.65162923 +1 -6.62736464 +1
C -3.83954757 +1 1.55354714 +1 -7.63561361 +1
Cl -5.83233887 +1 -0.88604450 +1 -5.24654961 +1
Cl -2.97310256 +1 0.01063012 +1 -5.62371015 +1
Cl -2.21570497 +1 1.89031757 +1 -7.95085553 +1
C -4.85646670 +1 2.15640820 +1 -8.37133767 +1
C -6.19101578 +1 1.86487099 +1 -8.09984839 +1
C -6.50933564 +1 0.93472512 +1 -7.11207533 +1
Cl -4.46144690 +1 3.28518675 +1 -9.57721340 +1
Cl -7.42582313 +1 2.62731370 +1 -8.96713873 +1
Cl -8.12260389 +1 0.57617527 +1 -6.75694462 +1
C -5.42075548 +1 5.59787436 +1 -2.55517171 +1
C -6.32579841 +1 6.19382155 +1 -3.42654464 +1
C -6.29543010 +1 5.85374229 +1 -4.77569109 +1
Cl -5.40271654 +1 6.03294030 +1 -0.91741357 +1
Cl -7.44386900 +1 7.31909056 +1 -2.84012844 +1
Cl -7.32752789 +1 6.58097649 +1 -5.88507448 +1
C -5.37954757 +1 4.91230473 +1 -5.23286437 +1
C -4.48097791 +1 4.30838896 +1 -4.35983594 +1
C -4.51648730 +1 4.64254505 +1 -3.00966433 +1
Cl -5.37974120 +1 4.50371153 +1 -6.87695069 +1
Cl -3.37275232 +1 3.17674730 +1 -4.95267302 +1
Cl -3.51311883 +1 3.88562516 +1 -1.89428198 +1
Tv 6.60481935 +1 -8.22772138 +1 -0.40512863 +1
Tv 4.20191065 +1 1.89871869 +1 -10.17956653 +1
Tv -12.55526074 +1 -3.43599644 +1 -2.96832360 +1