SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:23:16 2021
No. of days remaining = 364
Empirical Formula: Zr16 Cl48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iii) trichloride (ZrCl3)
h=-170 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2477.99685 KCAL/MOL = -10367.93880 KJ/MOL
H.o.F. per unit cell = -154.87480 KCAL, for 16 unit cells, unit cell = Zr1 Cl3
TOTAL ENERGY = -13862.97165 EV
ELECTRONIC ENERGY = -28445469.95905 EV
CORE-CORE REPULSION = 28431606.98740 EV
VOLUME OF UNIT CELL = 276.505 CUBIC ANGSTROMS
DENSITY = 2.373 GRAMS/CC
A = 6.072 ANGSTROMS
B = 6.082 ANGSTROMS
C = 8.642 ANGSTROMS
ALPHA = 88.561 DEGREES
BETA = 89.576 DEGREES
GAMMA = 119.905 DEGREES
VOLUME OF CLUSTER = 2212.03673 ANGSTROMS**3 = 1332.119 CM**3/MOLE
GRADIENT NORM = 14.93033 = 1.86629 PER ATOM
NO. OF FILLED LEVELS = 200
IONIZATION POTENTIAL = 3.177587 EV
HOMO LUMO ENERGIES (EV) = -3.178 0.552
MOLECULAR WEIGHT = 3161.2640
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.09 GPa
Tv( 67) Pressure: 0.10 GPa
SCF CALCULATIONS = 37
WALL-CLOCK TIME = 43 MINUTES AND 50.697 SECONDS
COMPUTATION TIME = 43 MINUTES AND 0.132 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iii) trichloride (ZrCl3)
h=-170 hr=dean
Zr 0.03129411 +1 0.03421033 +1 0.03359737 +1
Zr -0.58158642 +1 2.24471301 +1 2.69741561 +1
Cl -0.16384891 +1 3.33160108 +1 -2.80935835 +1
Cl -1.34846388 +1 2.08499801 +1 0.32469581 +1
Cl -2.56512750 +1 0.83219119 +1 3.27385471 +1
Cl 2.00434164 +1 1.39382853 +1 -0.65856789 +1
Cl 1.35801908 +1 3.67432611 +1 2.08569441 +1
Cl 0.84908260 +1 0.22607079 +1 2.38091853 +1
Zr -1.74754007 +1 -4.65731305 +1 3.43875849 +1
Zr -2.38893919 +1 -2.43300094 +1 6.08234847 +1
Cl -1.94121636 +1 -1.38266583 +1 0.61278181 +1
Cl -3.14335878 +1 -2.61150691 +1 3.71251727 +1
Cl -4.36118572 +1 -3.84367667 +1 6.68410308 +1
Cl 0.23668471 +1 -3.31988078 +1 2.73284003 +1
Cl -0.44165323 +1 -1.00959895 +1 5.48869351 +1
Cl -0.95443101 +1 -4.45679351 +1 5.79436940 +1
Zr 1.87313401 +1 -0.94358398 +1 -5.68903354 +1
Zr 1.21027758 +1 1.25804645 +1 -3.01688117 +1
Cl 1.74091268 +1 2.31734081 +1 -8.52256120 +1
Cl 0.42774762 +1 1.06998288 +1 -5.38081816 +1
Cl -0.76739238 +1 -0.09346115 +1 -2.33192723 +1
Cl 3.85052744 +1 0.46442437 +1 -6.26954887 +1
Cl 3.18518076 +1 2.65346990 +1 -3.63560488 +1
Cl 2.60477111 +1 -0.78418819 +1 -3.31470968 +1
Zr 0.11295977 +1 -5.63703797 +1 -2.28872821 +1
Zr -0.55437882 +1 -3.44728389 +1 0.36851806 +1
Cl -0.08572023 +1 -2.37402938 +1 -5.12455928 +1
Cl -1.36305346 +1 -3.64567397 +1 -1.98328206 +1
Cl -2.53503774 +1 -4.78710233 +1 1.07286842 +1
Cl 2.08265168 +1 -4.22320404 +1 -2.89071282 +1
Cl 1.40898945 +1 -2.02838184 +1 -0.23388003 +1
Cl 0.84570658 +1 -5.48679423 +1 0.08985361 +1
Zr 9.07242391 +1 -1.17162723 +1 3.01925198 +1
Zr 8.46351795 +1 1.04870994 +1 5.69676397 +1
Cl 8.90620733 +1 2.11189381 +1 0.20396267 +1
Cl 7.68414751 +1 0.87023179 +1 3.32836082 +1
Cl 6.48838445 +1 -0.37496293 +1 6.26028665 +1
Cl 11.05525960 +1 0.18120265 +1 2.34274101 +1
Cl 10.39776060 +1 2.48539080 +1 5.08081113 +1
Cl 9.90218599 +1 -0.96885069 +1 5.37254957 +1
Zr 7.30818271 +1 -5.88242109 +1 6.41988856 +1
Zr 6.69011874 +1 -3.65728339 +1 9.06428952 +1
Cl 7.10453084 +1 -2.59054168 +1 3.60641529 +1
Cl 5.91303071 +1 -3.83600886 +1 6.70580271 +1
Cl 4.70558035 +1 -5.05451502 +1 9.66245724 +1
Cl 9.29235876 +1 -4.53193181 +1 5.71887833 +1
Cl 8.60901439 +1 -2.20054115 +1 8.46522365 +1
Cl 8.12210262 +1 -5.67970031 +1 8.77636457 +1
Zr 10.89369244 +1 -2.15825309 +1 -2.69429713 +1
Zr 10.27064106 +1 0.04513046 +1 -0.02021363 +1
Cl 10.78004953 +1 1.11679128 +1 -5.54237365 +1
Cl 9.47607678 +1 -0.13366290 +1 -2.38263589 +1
Cl 8.29238433 +1 -1.31330239 +1 0.65718512 +1
Cl 12.88133319 +1 -0.74425657 +1 -3.26671227 +1
Cl 12.24719417 +1 1.43397395 +1 -0.64678579 +1
Cl 11.66883191 +1 -1.99988983 +1 -0.33017820 +1
Zr 9.14363872 +1 -6.82676035 +1 0.69490516 +1
Zr 8.49023544 +1 -4.65225257 +1 3.35812247 +1
Cl 8.96265362 +1 -3.61657777 +1 -2.13323747 +1
Cl 7.67110826 +1 -4.83672168 +1 1.00810002 +1
Cl 6.52441591 +1 -6.00785981 +1 4.05670526 +1
Cl 11.13581376 +1 -5.43717554 +1 0.09937258 +1
Cl 10.45991648 +1 -3.23039195 +1 2.76169865 +1
Cl 9.89387648 +1 -6.69017301 +1 3.06874019 +1
Tv -3.57993848 +1 -9.38765656 +1 6.82326354 +1
Tv 3.87108980 +1 -1.89770294 +1 -11.37422059 +1
Tv 16.22491196 +1 -2.38706476 +1 5.45618737 +1