SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:27:06 2021
No. of days remaining = 364
Empirical Formula: C40 H40 N8 S12 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-(Dimethylthiocarbamoyl)benzothiazole-2-thione (C10N10N2S3) CSP2007 entry XIV
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 201.37571 KCAL/MOL = 842.55597 KJ/MOL
H.o.F. per unit cell = 50.34393 KCAL, for 4 unit cells, unit cell = C10 H10 N2 S3
TOTAL ENERGY = -9061.72988 EV
ELECTRONIC ENERGY = -27280854.29840 EV
CORE-CORE REPULSION = 27271792.56851 EV
VOLUME OF UNIT CELL = 1238.793 CUBIC ANGSTROMS
DENSITY = 1.364 GRAMS/CC
A = 9.688 ANGSTROMS
B = 10.121 ANGSTROMS
C = 13.190 ANGSTROMS
ALPHA = 89.518 DEGREES
BETA = 73.320 DEGREES
GAMMA = 89.790 DEGREES
GRADIENT NORM = 21.83791 = 2.18379 PER ATOM
NO. OF FILLED LEVELS = 156
IONIZATION POTENTIAL = 9.052321 EV
HOMO LUMO ENERGIES (EV) = -9.052 -1.932
MOLECULAR WEIGHT = 1017.5296
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.23 GPa
Tv( 102) Pressure: 0.41 GPa
Tv( 103) Pressure: 0.57 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 9 MINUTES AND 6.385 SECONDS
COMPUTATION TIME = 8 MINUTES AND 56.507 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-(Dimethylthiocarbamoyl)benzothiazole-2-thione (C10N10N2S3) CSP2007 entry XIV
S -8.72639026 +1 -3.73470910 +1 -0.06614535 +1
S -6.90590491 +1 -7.29838183 +1 -0.10926006 +1
N -6.40989617 +1 -4.80990270 +1 0.73211762 +1
C -7.50476870 +1 -4.02098203 +1 0.98914932 +1
C -4.22679474 +1 -5.55250561 +1 1.73181928 +1
H -3.93390422 +1 -6.14206666 +1 0.86340744 +1
N -5.86612872 +1 -5.26689890 +1 -1.52736933 +1
C -5.44366182 +1 -4.87366001 +1 1.77609006 +1
C -4.98772737 +1 -4.04559111 +1 4.01199891 +1
H -5.26966159 +1 -3.47498035 +1 4.89844324 +1
C -5.81369879 +1 -4.11062104 +1 2.89998768 +1
C -5.43226920 +1 -3.88509188 +1 -1.74126239 +1
H -6.20454083 +1 -3.32651586 +1 -2.30887657 +1
H -4.49830183 +1 -3.86125867 +1 -2.33775569 +1
H -5.23314801 +1 -3.34333566 +1 -0.80253075 +1
C -6.36009381 +1 -5.73072076 +1 -0.38216056 +1
C -3.39380049 +1 -5.46150550 +1 2.84440080 +1
H -2.43111585 +1 -5.97787154 +1 2.84009445 +1
C -5.78641302 +1 -6.14251831 +1 -2.70409405 +1
H -5.15211920 +1 -7.02755058 +1 -2.49360447 +1
H -5.34342136 +1 -5.60338522 +1 -3.56305763 +1
H -6.79150961 +1 -6.49651102 +1 -3.00561966 +1
C -3.77092743 +1 -4.72219181 +1 3.97071169 +1
H -3.09815602 +1 -4.66652756 +1 4.83007789 +1
S -7.35536144 +1 -3.31190862 +1 2.62445760 +1
S -1.79959434 +1 -6.38465932 +1 10.82610368 +1
S -0.59131115 +1 -5.80962229 +1 6.15324889 +1
S 0.44366048 +1 -7.90459306 +1 9.42920140 +1
N -1.76460923 +1 -6.91198654 +1 8.28762771 +1
C -0.98340678 +1 -7.10471306 +1 9.40302109 +1
C -3.94763546 +1 -5.91172670 +1 7.54433840 +1
H -3.82085881 +1 -6.19897663 +1 6.50110246 +1
N -1.44123852 +1 -8.34328145 +1 6.42802351 +1
C -2.98117537 +1 -6.20363505 +1 8.50570809 +1
C -4.29406831 +1 -5.14889067 +1 10.25277166 +1
H -4.44276031 +1 -4.85016010 +1 11.29200479 +1
C -3.15889883 +1 -5.83760585 +1 9.85335513 +1
C -1.99755939 +1 -9.48562788 +1 7.15500090 +1
H -1.18140893 +1 -10.17788303 +1 7.45184591 +1
H -2.70011671 +1 -10.04918372 +1 6.50865436 +1
H -2.54848357 +1 -9.19667000 +1 8.06398180 +1
C -1.27918083 +1 -7.12821276 +1 6.94369428 +1
C -5.08827084 +1 -5.22651482 +1 7.95712517 +1
H -5.86166293 +1 -4.98167107 +1 7.22527035 +1
C -1.01159566 +1 -8.62018005 +1 5.05127178 +1
H -1.58847369 +1 -8.00384217 +1 4.33093316 +1
H -1.17469964 +1 -9.68473223 +1 4.79770625 +1
H 0.06459426 +1 -8.39987319 +1 4.91325651 +1
C -5.25754386 +1 -4.84722257 +1 9.29266173 +1
H -6.16202137 +1 -4.31317224 +1 9.59340320 +1
S 4.43387490 +1 -8.81691732 +1 1.61773159 +1
S 4.17661474 +1 -4.81804863 +1 4.32433297 +1
S 5.90052391 +1 -8.43285149 +1 4.26804604 +1
N 3.58356332 +1 -7.30890364 +1 3.54829969 +1
C 4.65311565 +1 -8.11937631 +1 3.25163569 +1
C 1.39138560 +1 -6.50693525 +1 2.61924484 +1
H 1.13501297 +1 -5.92784447 +1 3.50620236 +1
N 3.14161735 +1 -6.79331834 +1 5.81985867 +1
C 2.58903949 +1 -7.21471120 +1 2.53285280 +1
C 2.06200074 +1 -7.98093624 +1 0.29209686 +1
H 2.31237798 +1 -8.53306769 +1 -0.61515486 +1
C 2.91069134 +1 -7.96824726 +1 1.38824893 +1
C 2.68352843 +1 -8.15848059 +1 6.08589704 +1
H 3.44969539 +1 -8.70950616 +1 6.66978407 +1
H 1.75280034 +1 -8.14257811 +1 6.68815279 +1
H 2.46808919 +1 -8.72928278 +1 5.16865725 +1
C 3.60187192 +1 -6.36773651 +1 4.64714197 +1
C 0.53144950 +1 -6.55062502 +1 1.52439574 +1
H -0.41588843 +1 -6.00883867 +1 1.56239336 +1
C 3.10843168 +1 -5.88030963 +1 6.97079394 +1
H 2.47053270 +1 -4.99854140 +1 6.75665431 +1
H 2.69482735 +1 -6.38910686 +1 7.86104620 +1
H 4.12211096 +1 -5.51981772 +1 7.23011513 +1
C 0.86582602 +1 -7.27148303 +1 0.37354726 +1
H 0.17831687 +1 -7.28501744 +1 -0.47534196 +1
S -2.83260048 +1 -1.46809790 +1 2.36222343 +1
S -3.91890210 +1 -1.97359512 +1 7.07001603 +1
S -5.01796762 +1 0.10055524 +1 3.79871081 +1
N -2.79171939 +1 -0.90211127 +1 4.89289733 +1
C -3.59992287 +1 -0.71811810 +1 3.79492827 +1
C -0.59402010 +1 -1.91028991 +1 5.58704934 +1
H -0.68633285 +1 -1.60359100 +1 6.62857689 +1
N -3.10424628 +1 0.56046140 +1 6.73289858 +1
C -1.59005669 +1 -1.62956322 +1 4.65273316 +1
C -0.35367819 +1 -2.75220956 +1 2.89040210 +1
H -0.25101634 +1 -3.09095795 +1 1.85865777 +1
C -1.46077896 +1 -2.02919971 +1 3.30866044 +1
C -2.57771165 +1 1.69524530 +1 5.97308678 +1
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H -1.91258054 +1 2.31217038 +1 6.60918469 +1
H -1.99281775 +1 1.39009261 +1 5.09054069 +1
C -3.25355631 +1 -0.66596149 +1 6.24174318 +1
C 0.52652539 +1 -2.61410474 +1 5.15081647 +1
H 1.32638497 +1 -2.84263375 +1 5.85864713 +1
C -3.54327488 +1 0.85940592 +1 8.10208546 +1
H -2.96184134 +1 0.26708391 +1 8.83819244 +1
H -3.39811791 +1 1.92969890 +1 8.33624221 +1
H -4.61705158 +1 0.62941245 +1 8.24209723 +1
C 0.64241683 +1 -3.03531873 +1 3.82258634 +1
H 1.53093336 +1 -3.58725195 +1 3.50516350 +1
Tv 8.98147724 +1 3.63001259 +1 0.09788268 +1
Tv 1.86221075 +1 -4.26599259 +1 -8.98703308 +1
Tv -0.62271621 +1 11.80195105 +1 -5.85628337 +1