SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:42:29 2021
No. of days remaining = 364
Empirical Formula: C12 H36 As12 S12 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -155.57076 KCAL/MOL = -650.90806 KJ/MOL
H.o.F. per unit cell = -12.96423 KCAL, for 12 unit cells, unit cell = C1 H3 As1 S1
TOTAL ENERGY = -5629.79580 EV
ELECTRONIC ENERGY = -13106947.48950 EV
CORE-CORE REPULSION = 13101317.69370 EV
VOLUME OF UNIT CELL = 1128.914 CUBIC ANGSTROMS
DENSITY = 2.154 GRAMS/CC
A = 13.172 ANGSTROMS
B = 10.514 ANGSTROMS
C = 9.082 ANGSTROMS
ALPHA = 94.236 DEGREES
BETA = 66.396 DEGREES
GAMMA = 81.822 DEGREES
GRADIENT NORM = 4.87225 = 0.57420 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 7.426460 EV
HOMO LUMO ENERGIES (EV) = -7.426 -2.210
MOLECULAR WEIGHT = 1464.1956
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.00 GPa
Tv( 74) Pressure: 0.12 GPa
Tv( 75) Pressure: 0.05 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 6 MINUTES AND 49.393 SECONDS
COMPUTATION TIME = 6 MINUTES AND 45.581 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
As -0.24366219 +1 -0.38936853 +1 0.09237973 +1
As 3.53774649 +1 0.08064520 +1 -0.84344719 +1
As 1.45135795 +1 2.97791733 +1 -0.58408699 +1
S 1.59782708 +1 -1.57465118 +1 0.03087742 +1
S 3.51485524 +1 2.14749332 +1 0.14770225 +1
S 0.16946125 +1 1.61244570 +1 0.89806051 +1
C -1.39906892 +1 -1.02167448 +1 1.53771787 +1
C 4.82174358 +1 -0.77143250 +1 0.38849722 +1
C 1.26156687 +1 4.48714325 +1 0.70305426 +1
H -2.28950698 +1 -0.37430903 +1 1.67012082 +1
H -0.90285759 +1 -1.03808619 +1 2.52380863 +1
H -1.79261764 +1 -2.03926735 +1 1.36605809 +1
H 5.78861811 +1 -0.26634019 +1 0.52967090 +1
H 5.05962884 +1 -1.79919391 +1 0.05829040 +1
H 4.39459052 +1 -0.86740445 +1 1.40462350 +1
H 2.21078557 +1 4.93825662 +1 1.02588416 +1
H 0.74342796 +1 4.21520205 +1 1.63962031 +1
H 0.64572096 +1 5.29088963 +1 0.26098580 +1
As -1.61547969 +1 7.74353154 +1 3.66887886 +1
As -5.41903327 +1 7.28944707 +1 4.54698794 +1
As -3.32632535 +1 4.38970729 +1 4.31209482 +1
S -3.46657549 +1 8.91947134 +1 3.73572124 +1
S -5.38220140 +1 5.21962660 +1 3.56038386 +1
S -2.01853179 +1 5.74383607 +1 2.84552641 +1
C -0.47995303 +1 8.40457548 +1 2.21949974 +1
C -6.72616195 +1 8.13399166 +1 3.33039665 +1
C -3.15746673 +1 2.86729575 +1 3.04105276 +1
H 0.40399535 +1 7.75774571 +1 2.04981950 +1
H -0.99844551 +1 8.45284619 +1 1.24591545 +1
H -0.07607967 +1 9.41510192 +1 2.41197204 +1
H -7.68751620 +1 7.61770615 +1 3.19171880 +1
H -6.97715502 +1 9.15477213 +1 3.67163469 +1
H -6.31000873 +1 8.24761162 +1 2.31212012 +1
H -4.11629157 +1 2.42210943 +1 2.73779509 +1
H -2.65126995 +1 3.11625303 +1 2.09261794 +1
H -2.54517885 +1 2.06457603 +1 3.49083814 +1
As -6.86841050 +1 6.78215175 +1 6.61661008 +1
As -10.63797572 +1 8.10148901 +1 5.48945135 +1
As -9.01966917 +1 4.97309645 +1 4.54188595 +1
S -8.37484687 +1 8.12246313 +1 7.08289050 +1
S -10.83156767 +1 5.70125778 +1 5.57857407 +1
S -7.62674693 +1 4.60099000 +1 6.39101834 +1
C -5.63822204 +1 6.60254012 +1 8.11097842 +1
C -11.87430096 +1 8.21970436 +1 7.07056102 +1
C -9.39025754 +1 3.16005671 +1 3.97725343 +1
H -5.16363241 +1 7.56663709 +1 8.37420355 +1
H -4.81850323 +1 5.88448135 +1 7.91562805 +1
H -6.12484779 +1 6.25022944 +1 9.03918758 +1
H -11.63348126 +1 9.10579667 +1 7.67724950 +1
H -11.75015062 +1 7.35551937 +1 7.74618167 +1
H -12.94230647 +1 8.26512731 +1 6.82409564 +1
H -8.70264543 +1 2.88342965 +1 3.15042751 +1
H -10.41911219 +1 3.05457555 +1 3.57204321 +1
H -9.31188659 +1 2.36211421 +1 4.73240995 +1
As -5.07552124 +1 0.80023544 +1 5.86900158 +1
As -1.31116986 +1 -0.51533564 +1 7.02374497 +1
As -2.90781063 +1 2.61458345 +1 7.94066676 +1
S -3.56280932 +1 -0.54138592 +1 5.42683270 +1
S -1.09553602 +1 1.88403500 +1 6.90925382 +1
S -4.31795052 +1 2.98073966 +1 6.10269421 +1
C -6.27063774 +1 0.96809941 +1 4.34399013 +1
C -0.05903097 +1 -0.65666800 +1 5.45767444 +1
C -2.53159684 +1 4.43483326 +1 8.47754186 +1
H -6.73934033 +1 0.00208686 +1 4.07756485 +1
H -7.09315059 +1 1.68987756 +1 4.50887446 +1
H -5.76001381 +1 1.30643038 +1 3.42353807 +1
H -0.28599871 +1 -1.55969453 +1 4.87157595 +1
H -0.18622431 +1 0.18811964 +1 4.75940126 +1
H 1.00712320 +1 -0.68226326 +1 5.71708739 +1
H -3.22932391 +1 4.73997778 +1 9.28434361 +1
H -1.50962825 +1 4.53667118 +1 8.90042035 +1
H -2.58682081 +1 5.21481949 +1 7.70159666 +1
Tv 1.70353539 +1 -11.88114146 +1 -5.42625017 +1
Tv 10.50558753 +1 -0.29488932 +1 0.31303166 +1
Tv -0.39943932 +1 0.05480530 +1 -9.07272532 +1