SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:01:58 2021
No. of days remaining = 364
Empirical Formula: C32 H64 As8 Cl8 S24 = 136 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -485.46464 KCAL/MOL = -2031.18407 KJ/MOL
H.o.F. per unit cell = -60.68308 KCAL, for 8 unit cells, unit cell = C4 H8 As1 Cl1 S3
TOTAL ENERGY = -12218.96294 EV
ELECTRONIC ENERGY = -37297008.14876 EV
CORE-CORE REPULSION = 37284789.18582 EV
VOLUME OF UNIT CELL = 1914.471 CUBIC ANGSTROMS
DENSITY = 1.823 GRAMS/CC
A = 18.783 ANGSTROMS
B = 7.547 ANGSTROMS
C = 13.756 ANGSTROMS
ALPHA = 89.256 DEGREES
BETA = 99.334 DEGREES
GAMMA = 95.763 DEGREES
GRADIENT NORM = 11.30673 = 0.96954 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 8.415488 EV
HOMO LUMO ENERGIES (EV) = -8.415 -2.157
MOLECULAR WEIGHT = 2101.2944
Pressure required to constrain translation vectors
Tv( 137) Pressure: 0.39 GPa
Tv( 138) Pressure: 0.05 GPa
Tv( 139) Pressure: 0.37 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 22 MINUTES AND 19.165 SECONDS
COMPUTATION TIME = 22 MINUTES AND 7.425 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
As -0.09758330 +1 -0.49144168 +1 0.58523398 +1
Cl 2.21564336 +1 -1.07138476 +1 0.43849277 +1
C -1.12354077 +1 2.69457453 +1 0.51339997 +1
C -2.44878998 +1 2.00450203 +1 0.29450216 +1
C -2.56930990 +1 0.47169498 +1 2.76896251 +1
C -1.65930747 +1 -0.51260505 +1 3.46549910 +1
S 0.33361087 +1 1.69293751 +1 -0.03133670 +1
S -2.52848152 +1 0.26670220 +1 0.92366538 +1
S 0.08976472 +1 -0.44446919 +1 2.87776965 +1
As 4.22552887 +1 3.31511879 +1 -5.28522261 +1
Cl -0.82757169 +1 4.31756228 +1 -5.06743737 +1
C 3.23830778 +1 6.50899167 +1 -5.32151224 +1
C 1.89338845 +1 5.85144905 +1 -5.51726338 +1
C 1.73419071 +1 4.24526089 +1 -3.11278404 +1
C 2.66645324 +1 3.28447115 +1 -2.41129827 +1
S 4.65087087 +1 5.48880385 +1 -5.94012716 +1
S 1.80310449 +1 4.08861817 +1 -4.96044929 +1
S 4.41878380 +1 3.39284275 +1 -2.98877243 +1
As 1.85809550 +1 9.96615370 +1 -2.41034591 +1
Cl 2.01724634 +1 -8.42153542 +1 -8.09730569 +1
C -0.33346608 +1 7.47202266 +1 -2.22451806 +1
C -1.28629547 +1 8.58224112 +1 -1.86016814 +1
C -1.06632089 +1 10.22920678 +1 -4.23395274 +1
C 0.09641311 +1 10.74337791 +1 -5.04674816 +1
S 1.40002757 +1 7.83044738 +1 -1.71423646 +1
S -0.75302776 +1 10.26690902 +1 -2.40735879 +1
S 1.71046492 +1 9.92765714 +1 -4.69098361 +1
As 4.90240075 +1 4.67876463 +1 3.21203488 +1
Cl -2.31081118 +1 -12.15013693 +1 -2.02978440 +1
C 2.71115953 +1 2.16917346 +1 3.19007164 +1
C 1.74483506 +1 3.25867252 +1 3.58424149 +1
C 2.00498535 +1 5.14428108 +1 1.39600927 +1
C 3.18764423 +1 5.70593581 +1 0.64047747 +1
S 4.43907546 +1 2.49414633 +1 3.74157280 +1
S 2.31014076 +1 4.98419196 +1 3.22037343 +1
S 4.77063105 +1 4.79296897 +1 0.92013907 +1
As -1.78813475 +1 1.71631028 +1 -4.67224492 +1
Cl -4.10475779 +1 2.28799125 +1 -4.52484356 +1
C -0.75228001 +1 -1.45877879 +1 -4.52317752 +1
C 0.57323675 +1 -0.76191481 +1 -4.32727157 +1
C 0.68509115 +1 0.71261939 +1 -6.83854537 +1
C -0.23347482 +1 1.67344165 +1 -7.55679650 +1
S -2.20996549 +1 -0.44928698 +1 -3.99566754 +1
S 0.64584425 +1 0.96021850 +1 -4.99774777 +1
S -1.98110269 +1 1.61098371 +1 -6.96354472 +1
As -6.13253556 +1 -2.10575036 +1 1.15622004 +1
Cl -1.07728442 +1 -3.10409797 +1 0.93414521 +1
C -5.13377360 +1 -5.29600265 +1 1.19998217 +1
C -3.79555755 +1 -4.62883564 +1 1.41078493 +1
C -3.63969240 +1 -3.04949861 +1 -1.01270689 +1
C -4.56852686 +1 -2.08869032 +1 -1.71892210 +1
S -6.56289499 +1 -4.28389866 +1 1.79490038 +1
S -3.70494600 +1 -2.87334778 +1 0.83335692 +1
S -6.32132948 +1 -2.17890181 +1 -1.13952402 +1
As -3.78198318 +1 -8.86993596 +1 -1.75431991 +1
Cl -6.06231647 +1 -8.27518514 +1 -1.69794230 +1
C -1.58614092 +1 -6.37380853 +1 -1.92528642 +1
C -0.64088303 +1 -7.48580267 +1 -2.30536977 +1
C -0.85940843 +1 -9.11948422 +1 0.07061540 +1
C -2.01454786 +1 -9.65257915 +1 0.88209911 +1
S -3.32660688 +1 -6.72193188 +1 -2.42000137 +1
S -1.17282549 +1 -9.16992476 +1 -1.75656463 +1
S -3.64440458 +1 -8.86772911 +1 0.52732423 +1
As -6.82709967 +1 -3.57776877 +1 -7.37209200 +1
Cl -1.73460703 +1 -4.54589168 +1 -7.76166705 +1
C -4.63439791 +1 -1.06649059 +1 -7.31764834 +1
C -3.67492367 +1 -2.15209945 +1 -7.73938537 +1
C -3.93151838 +1 -4.02104747 +1 -5.54976596 +1
C -5.10594782 +1 -4.60110860 +1 -4.79555394 +1
S -6.36878077 +1 -1.37896017 +1 -7.85782610 +1
S -4.23532384 +1 -3.87947994 +1 -7.37663185 +1
S -6.70672593 +1 -3.72132649 +1 -5.08100835 +1
H -0.98057249 +1 3.00707033 +1 1.56594433 +1
H -1.07744215 +1 3.63253908 +1 -0.08607306 +1
H -2.70651566 +1 1.94600827 +1 -0.79107512 +1
H -3.26836604 +1 2.59926443 +1 0.74995912 +1
H -2.32132146 +1 1.51726529 +1 3.04158865 +1
H -3.61684097 +1 0.32069303 +1 3.11496605 +1
H -2.03332279 +1 -1.55559613 +1 3.40453492 +1
H -1.60087844 +1 -0.28689264 +1 4.55418035 +1
H 3.42169153 +1 6.78878363 +1 -4.26645300 +1
H 3.29362560 +1 7.46391921 +1 -5.89196502 +1
H 1.59460584 +1 5.84518700 +1 -6.59027869 +1
H 1.10210962 +1 6.43838246 +1 -5.00506327 +1
H 1.94265874 +1 5.29411849 +1 -2.82382526 +1
H 0.68662299 +1 4.04587153 +1 -2.79315643 +1
H 2.32121606 +1 2.23129406 +1 -2.48220022 +1
H 2.70525735 +1 3.50598551 +1 -1.32273042 +1
H -0.36320548 +1 7.22574803 +1 -3.30414727 +1
H -0.61070125 +1 6.53165733 +1 -1.69638659 +1
H -1.42786084 +1 8.65782293 +1 -0.75533806 +1
H -2.29823323 +1 8.36149462 +1 -2.26111415 +1
H -1.35964074 +1 9.20891756 +1 -4.54798236 +1
H -1.95802005 +1 10.86938946 +1 -4.43587582 +1
H 0.20730849 +1 11.84509417 +1 -4.93815480 +1
H -0.08204147 +1 10.55984683 +1 -6.13238108 +1
H 2.69967483 +1 1.96770216 +1 2.10180728 +1
H 2.42947043 +1 1.20341319 +1 3.66768703 +1
H 1.53426710 +1 3.24072984 +1 4.67708067 +1
H 0.75669563 +1 3.08385127 +1 3.10782658 +1
H 1.68004063 +1 4.17081178 +1 0.98439849 +1
H 1.13468680 +1 5.83115226 +1 1.26859133 +1
H 3.33114946 +1 6.78887099 +1 0.85119634 +1
H 3.01455293 +1 5.64614467 +1 -0.45619076 +1
H -0.79350968 +1 -2.38307228 +1 -3.90280267 +1
H -0.90005123 +1 -1.79433432 +1 -5.56802088 +1
H 1.39072620 +1 -1.36596969 +1 -4.77388389 +1
H 0.83806668 +1 -0.67731375 +1 -3.24512685 +1
H 1.73081062 +1 0.86623765 +1 -7.18921824 +1
H 0.44812039 +1 -0.34122810 +1 -7.08594281 +1
H -0.29201376 +1 1.42064345 +1 -8.63963666 +1
H 0.13489631 +1 2.71996786 +1 -7.52137544 +1
H -5.18929848 +1 -6.24932427 +1 1.77289496 +1
H -5.30179386 +1 -5.58016271 +1 0.14353200 +1
H -2.99323300 +1 -5.21835718 +1 0.91921414 +1
H -3.51536790 +1 -4.60680558 +1 2.48874009 +1
H -2.59168890 +1 -2.85600482 +1 -1.33524830 +1
H -3.85189995 +1 -4.09973335 +1 -1.29312553 +1
H -4.61078054 +1 -2.31754729 +1 -2.80573833 +1
H -4.21648611 +1 -1.03686336 +1 -1.65234373 +1
H -1.30712114 +1 -5.43193476 +1 -2.44974760 +1
H -1.54493807 +1 -6.13513893 +1 -0.84444872 +1
H 0.37464625 +1 -7.26911353 +1 -1.91180363 +1
H -0.50863499 +1 -7.55529894 +1 -3.41181130 +1
H 0.04435739 +1 -9.74122427 +1 0.27660062 +1
H -0.58331924 +1 -8.09280605 +1 0.38035021 +1
H -1.84127159 +1 -9.46498763 +1 1.96742044 +1
H -2.10544886 +1 -10.75675060 +1 0.77660292 +1
H -4.35380705 +1 -0.09328870 +1 -7.78056295 +1
H -4.61120416 +1 -0.88427997 +1 -6.22590790 +1
H -2.68000805 +1 -1.98145211 +1 -7.27607290 +1
H -3.48026647 +1 -2.12337828 +1 -8.83518428 +1
H -3.04820407 +1 -4.68924633 +1 -5.41342829 +1
H -3.62802565 +1 -3.03771222 +1 -5.14413841 +1
H -4.93703835 +1 -4.53089477 +1 -3.69887764 +1
H -5.22948334 +1 -5.68758396 +1 -5.00160569 +1
Tv 2.12142114 +1 17.79229369 +1 5.63391632 +1
Tv 7.37485989 +1 -1.55437106 +1 -0.39474962 +1
Tv -0.46409619 +1 -6.18733227 +1 12.27690796 +1