SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 12:28:28 2021
No. of days remaining = 364
Empirical Formula: Cl48 W24 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten dichloride (WCl2) (ICSD 542032)
h=-61.5 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3339.27598 KCAL/MOL = -13971.53072 KJ/MOL
H.o.F. per unit cell = -139.13650 KCAL, for 24 unit cells, unit cell = Cl2 W1
TOTAL ENERGY = -17521.55426 EV
ELECTRONIC ENERGY = -52846841.59613 EV
CORE-CORE REPULSION = 52829320.04186 EV
VOLUME OF UNIT CELL = 1486.319 CUBIC ANGSTROMS
DENSITY = 6.831 GRAMS/CC
A = 11.099 ANGSTROMS
B = 10.861 ANGSTROMS
C = 12.337 ANGSTROMS
ALPHA = 90.266 DEGREES
BETA = 88.509 DEGREES
GAMMA = 91.205 DEGREES
GRADIENT NORM = 6.10556 = 0.71955 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 8.664407 EV
HOMO LUMO ENERGIES (EV) = -8.664 -3.034
MOLECULAR WEIGHT = 6114.1440
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.01 GPa
Tv( 74) Pressure: 0.01 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 197
WALL-CLOCK TIME = 7 HOURS 29 MINUTES AND 54.796 SECONDS
COMPUTATION TIME = 7 HOURS 20 MINUTES AND 36.914 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten dichloride (WCl2) (ICSD 542032)
h=-61.5 hr=jannaf
Cl 1.17694130 +1 -1.92249907 +1 0.28937555 +1
Cl -4.28592810 +1 -0.10634075 +1 2.72594733 +1
Cl -0.61094755 +1 3.00552404 +1 -0.48072041 +1
Cl -5.92575861 +1 2.75452889 +1 2.86570288 +1
Cl -4.61605380 +1 -3.59885726 +1 1.83407288 +1
Cl -0.08574361 +1 -4.59435385 +1 -0.69510184 +1
Cl -3.74527967 +1 -7.25869296 +1 2.18230894 +1
Cl 1.56187377 +1 -7.50807101 +1 -1.53989615 +1
Cl -4.26526094 +1 -4.73361212 +1 -3.95892636 +1
Cl -8.71567897 +1 -6.00368224 +1 0.01991861 +1
Cl -3.42160900 +1 -1.75531399 +1 -3.04361605 +1
Cl -9.55423747 +1 -1.70518908 +1 -1.88413813 +1
Cl -9.80294530 +1 4.13471314 +1 -0.70019465 +1
Cl -3.13091328 +1 4.26834773 +1 -1.63484116 +1
Cl -8.47926647 +1 1.41477853 +1 -0.75353852 +1
Cl -3.85228562 +1 1.91666938 +1 -3.82050887 +1
Cl 0.93358998 +1 1.56142149 +1 1.71805439 +1
Cl -5.97671208 +1 0.99053036 +1 0.52936285 +1
Cl 1.08203915 +1 0.48089991 +1 -1.22463421 +1
Cl -7.87457965 +1 -0.61889757 +1 2.97776933 +1
Cl -5.70107194 +1 -6.32223648 +1 -0.51206197 +1
Cl 1.49697147 +1 -6.19594134 +1 1.11417826 +1
Cl -6.35563301 +1 -5.64667182 +1 2.93878568 +1
Cl 3.28397467 +1 -4.15323467 +1 -1.26555534 +1
Cl -3.34695584 +1 -4.00570364 +1 -0.79998739 +1
Cl -0.70506032 +1 -6.60388675 +1 3.24922103 +1
Cl -1.34988681 +1 -3.63324724 +1 -3.28474696 +1
Cl -3.04857499 +1 -8.61947136 +1 5.13602663 +1
Cl 0.28994515 +1 -1.22618174 +1 2.89432486 +1
Cl -3.48239968 +1 1.43721498 +1 -0.97639206 +1
Cl -3.04982317 +1 -0.96159590 +1 5.67074302 +1
Cl -1.57813377 +1 4.10847905 +1 -4.13014426 +1
W 0.03470868 +1 -3.92190305 +1 2.16347993 +1
W -3.85585481 +1 -1.23697515 +1 -0.03923308 +1
W 2.27587895 +1 -8.72577336 +1 -3.96428779 +1
W 0.64838900 +1 -6.74001686 +1 -5.48260427 +1
W -5.06029702 +1 -8.44736358 +1 -2.51969910 +1
W -7.89941400 +1 -7.48677994 +1 -5.27135075 +1
W -1.23234825 +1 -1.18965624 +1 -5.25538149 +1
W -4.99156855 +1 0.18129152 +1 -8.05768185 +1
Cl 2.79060227 +1 -3.68380307 +1 1.72742538 +1
Cl -6.95660510 +1 -1.86692068 +1 0.46720202 +1
Cl 4.35425801 +1 -6.88841807 +1 -0.46190543 +1
Cl -9.77316423 +1 -9.73129617 +1 -0.98053596 +1
Cl -2.97481911 +1 -9.45184265 +1 -0.92333344 +1
Cl -1.17804751 +1 -7.30235319 +1 0.16795068 +1
Cl -1.34843863 +1 0.19194172 +1 -2.74493104 +1
Cl -3.26479120 +1 -5.13079775 +1 4.40038273 +1
W -3.84549497 +1 -0.19079006 +1 -5.50152265 +1
W -2.47464344 +1 -1.09859349 +1 -7.86582539 +1
W -5.27695384 +1 -7.45921068 +1 -5.83360552 +1
W -7.59133236 +1 -8.13569702 +1 -1.75172096 +1
W -0.51576614 +1 -6.33282596 +1 -2.93637169 +1
W 2.85806281 +1 -8.03858445 +1 -6.50939352 +1
W -1.41058081 +1 -2.05258630 +1 -0.79442177 +1
W -2.25112022 +1 -2.16722314 +1 2.04846581 +1
W -1.54197054 +1 0.15600387 +1 0.75629779 +1
W 0.54614571 +1 -9.49894892 +1 -5.86541628 +1
W -2.20472597 +1 -4.96434063 +1 1.45467507 +1
W 1.59621390 +1 -4.95344428 +1 -3.52973549 +1
W -6.46839663 +1 -6.18788399 +1 -3.24304522 +1
W -3.05664737 +1 -3.00943271 +1 -5.84492995 +1
W -6.24390800 +1 -9.73033952 +1 -4.81315661 +1
W -2.85955320 +1 1.68700533 +1 -7.65210620 +1
Cl -1.39981127 +1 1.02927901 +1 3.51253435 +1
Cl 1.17982802 +1 -0.09665634 +1 -4.30177937 +1
Cl -2.93162445 +1 -6.54086071 +1 -1.83704586 +1
Cl 1.04598069 +1 -2.37876241 +1 -2.58759845 +1
Cl -6.94214565 +1 -3.46819053 +1 -2.30426744 +1
Cl -1.76061132 +1 -5.38784334 +1 -5.43639498 +1
Cl -5.82382484 +1 -0.41033447 +1 -2.19856992 +1
Cl -5.10400266 +1 2.66231024 +1 -6.19821977 +1
Tv 6.75239535 +1 2.19645966 +1 -8.53087703 +1
Tv 8.47794632 +1 -1.54063158 +1 6.61110346 +1
Tv 0.01413187 +1 12.03919870 +1 2.69334195 +1