SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 05:37:58 2021
No. of days remaining = 364
Empirical Formula: W6 Cl36 = 42 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(vi) hexachloride (WCl6) (ICSD 2365)
h=-144.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -731.40393 KCAL/MOL = -3060.19403 KJ/MOL
H.o.F. per unit cell = -121.90065 KCAL, for 6 unit cells, unit cell = W1 Cl6
TOTAL ENERGY = -10769.58421 EV
ELECTRONIC ENERGY = -28583565.90009 EV
CORE-CORE REPULSION = 28572796.31588 EV
VOLUME OF UNIT CELL = 407.723 CUBIC ANGSTROMS
DENSITY = 4.845 GRAMS/CC
A = 5.132 ANGSTROMS
B = 9.587 ANGSTROMS
C = 9.574 ANGSTROMS
ALPHA = 120.049 DEGREES
BETA = 89.553 DEGREES
GAMMA = 90.178 DEGREES
VOLUME OF CLUSTER = 815.44596 ANGSTROMS**3 = 491.073 CM**3/MOLE
GRADIENT NORM = 14.44773 = 2.22933 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.415146 EV
HOMO LUMO ENERGIES (EV) = -10.415 -2.024
MOLECULAR WEIGHT = 2379.4080
Pressure required to constrain translation vectors
Tv( 43) Pressure: 0.59 GPa
Tv( 44) Pressure: 0.46 GPa
Tv( 45) Pressure: 0.60 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 28 MINUTES AND 7.820 SECONDS
COMPUTATION TIME = 27 MINUTES AND 36.280 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(vi) hexachloride (WCl6) (ICSD 2365)
h=-144.0 hr=crc
W -0.26299518 +1 -0.07068060 +1 -0.23455329 +1
W -3.85437092 +1 -4.99502928 +1 -0.37147959 +1
W -6.42691940 +1 -0.07671417 +1 -0.12522352 +1
Cl -0.52978508 +1 1.92601432 +1 -1.42823190 +1
Cl 2.03308979 +1 0.03243571 +1 -0.68039520 +1
Cl -0.56261638 +1 -1.24792350 +1 -2.23487637 +1
Cl 0.02807882 +1 1.10486125 +1 1.76854476 +1
Cl -0.00305576 +1 -2.07106426 +1 0.95516449 +1
Cl -2.56073175 +1 -0.18291130 +1 0.20149214 +1
Cl -5.27483474 +1 -3.59429425 +1 0.84629176 +1
Cl -2.69342712 +1 -5.50555917 +1 1.59180151 +1
Cl -5.29521769 +1 -6.79198577 +1 0.03129044 +1
Cl -4.98239255 +1 1.71290933 +1 -0.53395927 +1
Cl -5.00227856 +1 -1.47972456 +1 -1.33355487 +1
Cl -7.58639228 +1 0.44396835 +1 -2.08633508 +1
Cl -7.84563023 +1 1.33227356 +1 1.07951593 +1
Cl -5.25525677 +1 -0.59027106 +1 1.82948569 +1
Cl -7.86780931 +1 -1.87009523 +1 0.27160625 +1
Cl -2.41720709 +1 -3.19756377 +1 -0.76873088 +1
Cl -2.43424180 +1 -6.40136093 +1 -1.57783933 +1
Cl -5.02363756 +1 -4.47848797 +1 -2.32653800 +1
W 1.89451537 +1 1.08415733 +1 -4.76285708 +1
W -1.70072224 +1 -3.82230342 +1 -4.90171970 +1
W -4.27708911 +1 1.09604345 +1 -4.64809002 +1
Cl 1.63352166 +1 3.07784866 +1 -5.95837862 +1
Cl 4.19101148 +1 1.18765727 +1 -5.20410419 +1
Cl 1.60013827 +1 -0.09507073 +1 -6.76043547 +1
Cl 2.18171146 +1 2.26409568 +1 -2.76026880 +1
Cl 2.15229988 +1 -0.91149545 +1 -3.56412816 +1
Cl -0.40246398 +1 0.98132318 +1 -4.31460485 +1
Cl -3.11930016 +1 -2.41713741 +1 -3.68474386 +1
Cl -0.54639083 +1 -4.32999935 +1 -2.93373500 +1
Cl -3.14174991 +1 -5.61716552 +1 -4.48781990 +1
Cl -2.83060576 +1 2.88631077 +1 -5.05539887 +1
Cl -2.85236822 +1 -0.30551644 +1 -5.86155014 +1
Cl -5.43822513 +1 1.61004159 +1 -6.61032038 +1
Cl -5.69276654 +1 2.50558616 +1 -3.44105982 +1
Cl -3.10240580 +1 0.58015362 +1 -2.69453744 +1
Cl -5.71491454 +1 -0.69622568 +1 -4.24383117 +1
Cl -0.25953122 +1 -2.02720736 +1 -5.29177674 +1
Cl -0.28218733 +1 -5.23362061 +1 -6.10495249 +1
Cl -2.86927384 +1 -3.31069066 +1 -6.85568626 +1
Tv 4.31223419 +1 2.31838467 +1 -9.02161753 +1
Tv 7.49816312 +1 -5.55753665 +1 2.18966099 +1
Tv 0.07052370 +1 9.28457505 +1 2.33475273 +1