SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:20:01 2021
No. of days remaining = 364
Empirical Formula: C30 H24 Te8 S4 = 66 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 142.13486 KCAL/MOL = 594.69226 KJ/MOL
H.o.F. per unit cell = 71.06743 KCAL, for 2 unit cells, unit cell = C15 H12 Te4 S2
TOTAL ENERGY = -6775.89537 EV
ELECTRONIC ENERGY = -15484480.91099 EV
CORE-CORE REPULSION = 15477705.01562 EV
VOLUME OF UNIT CELL = 975.319 CUBIC ANGSTROMS
DENSITY = 2.611 GRAMS/CC
A = 12.506 ANGSTROMS
B = 8.239 ANGSTROMS
C = 12.625 ANGSTROMS
ALPHA = 57.436 DEGREES
BETA = 114.623 DEGREES
GAMMA = 112.459 DEGREES
GRADIENT NORM = 11.36525 = 1.39897 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 7.407799 EV
HOMO LUMO ENERGIES (EV) = -7.408 -1.811
MOLECULAR WEIGHT = 1533.5596
Pressure required to constrain translation vectors
Tv( 67) Pressure: 0.21 GPa
Tv( 68) Pressure: 0.34 GPa
Tv( 69) Pressure: -0.18 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 3 MINUTES AND 28.353 SECONDS
COMPUTATION TIME = 3 MINUTES AND 24.928 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
Te -0.50938727 +1 0.86158468 +1 1.09434919 +1
Te -2.72582437 +1 -2.98325421 +1 10.33316582 +1
C 1.23170347 +1 0.67305954 +1 9.86796949 +1
C 0.49523650 +1 -0.00805458 +1 8.76798949 +1
C -0.49416016 +1 -0.92292249 +1 9.03007228 +1
C -1.22993300 +1 -1.61859399 +1 8.03610965 +1
C -2.25548593 +1 -2.56736299 +1 8.29471573 +1
C 0.81981287 +1 0.25831534 +1 7.40165440 +1
C 1.92306376 +1 1.19274801 +1 7.05014642 +1
H 1.95756784 +1 -0.01730552 +1 10.34033948 +1
H 1.82929304 +1 1.53887059 +1 9.53500434 +1
H 0.57324110 +1 1.06971680 +1 10.65574985 +1
H 1.59081241 +1 2.01275877 +1 6.39301076 +1
H 2.75114396 +1 0.66357958 +1 6.54482240 +1
H 2.38165423 +1 1.69527958 +1 7.91579284 +1
Te -1.21588333 +1 -1.55039408 +1 3.66271698 +1
Te 0.57056189 +1 0.03046182 +1 4.38359702 +1
C -3.35685770 +1 -3.66299114 +1 4.85430372 +1
C -2.63291115 +1 -2.96330255 +1 5.95041150 +1
C -1.65347329 +1 -2.03831987 +1 5.68658052 +1
C -0.91876746 +1 -1.33929248 +1 6.67975384 +1
C 0.10883398 +1 -0.39303902 +1 6.42249061 +1
C -2.95927688 +1 -3.22800857 +1 7.31650589 +1
C -4.05520129 +1 -4.17142365 +1 7.66826051 +1
H -4.10699419 +1 -2.99497876 +1 4.38776156 +1
H -3.92661255 +1 -4.54634977 +1 5.19127642 +1
H -2.69073575 +1 -4.03900542 +1 4.06278143 +1
H -3.72216532 +1 -4.97751096 +1 8.34194826 +1
H -4.89692492 +1 -3.64464218 +1 8.15320785 +1
H -4.49411543 +1 -4.69578822 +1 6.80527098 +1
Te -0.93815791 +1 -1.40465001 +1 11.05412521 +1
Te -1.64028246 +1 -1.08167180 +1 0.03826783 +1
C -4.04868696 +1 -1.75723377 +1 -1.98152355 +1
C -4.11039615 +1 -0.33038720 +1 -1.56160820 +1
C -3.16111017 +1 0.19495885 +1 -0.71663696 +1
C -3.12510718 +1 1.55157380 +1 -0.29911549 +1
C -2.12635834 +1 2.12329470 +1 0.53465685 +1
C -5.15398333 +1 0.52851137 +1 -2.01978865 +1
C -6.20641801 +1 0.02724275 +1 -2.94520723 +1
H -4.81702384 +1 -2.03667796 +1 -2.72040456 +1
H -3.08600308 +1 -2.00857115 +1 -2.45604803 +1
H -4.19697773 +1 -2.43927030 +1 -1.12622443 +1
H -7.19671223 +1 -0.00327390 +1 -2.46045281 +1
H -6.01521816 +1 -0.99516786 +1 -3.31169685 +1
H -6.28778197 +1 0.65797187 +1 -3.84511036 +1
Te -5.63086272 +1 5.04283983 +1 -1.11801479 +1
Te -6.76972719 +1 3.10042688 +1 -2.16682514 +1
C -3.26553749 +1 5.70078943 +1 0.97293108 +1
C -3.19124045 +1 4.28193647 +1 0.52572595 +1
C -4.13147884 +1 3.76007485 +1 -0.33192300 +1
C -4.16779015 +1 2.40347329 +1 -0.75040283 +1
C -5.16511296 +1 1.83236192 +1 -1.58625634 +1
C -2.14232774 +1 3.42518899 +1 0.97599134 +1
C -1.08566733 +1 3.92620625 +1 1.89889251 +1
H -2.51077613 +1 5.96365539 +1 1.73422214 +1
H -4.23785895 +1 5.93812031 +1 1.43584219 +1
H -3.10483931 +1 6.40379269 +1 0.13671098 +1
H -0.09281512 +1 3.93351606 +1 1.41731310 +1
H -1.25817142 +1 4.95853836 +1 2.25032194 +1
H -1.02522425 +1 3.30548781 +1 2.80806656 +1
S -5.19900580 +1 2.23049618 +1 3.04355542 +1
S -3.07035614 +1 0.02898698 +1 3.25679856 +1
C -4.16515870 +1 1.11516461 +1 3.13994237 +1
S -7.40168914 +1 -3.97721174 +1 5.92516376 +1
S -9.54843325 +1 -1.80755664 +1 5.59051390 +1
C -8.44889992 +1 -2.88156298 +1 5.76022296 +1
Tv 7.12341048 +1 -8.70007280 +1 5.47499204 +1
Tv 3.33591888 +1 7.52174962 +1 0.42233253 +1
Tv 5.31642281 +1 5.64470972 +1 -9.96281099 +1