SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:52:06 2021
No. of days remaining = 365
Empirical Formula: Ta8 Cl32 = 40 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1440.66819 KCAL/MOL = -6027.75569 KJ/MOL
H.o.F. per unit cell = -180.08352 KCAL, for 8 unit cells, unit cell = Ta1 Cl4
TOTAL ENERGY = -9517.15854 EV
ELECTRONIC ENERGY = -9651413.90609 EV
CORE-CORE REPULSION = 9641896.74756 EV
VOLUME OF UNIT CELL = 1367.857 CUBIC ANGSTROMS
DENSITY = 1.567 GRAMS/CC
A = 12.559 ANGSTROMS
B = 7.661 ANGSTROMS
C = 16.672 ANGSTROMS
ALPHA = 89.472 DEGREES
BETA = 121.486 DEGREES
GAMMA = 90.452 DEGREES
VOLUME OF CLUSTER = 2735.71496 ANGSTROMS**3 = 1647.485 CM**3/MOLE
GRADIENT NORM = 4.37077 = 0.69108 PER ATOM
NO. OF FILLED LEVELS = 132
IONIZATION POTENTIAL = 8.968108 EV
HOMO LUMO ENERGIES (EV) = -8.968 -2.985
MOLECULAR WEIGHT = 2582.0792
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.00 GPa
Tv( 42) Pressure: 0.00 GPa
Tv( 43) Pressure: 0.05 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 30.578 SECONDS
COMPUTATION TIME = 30.051 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)
Ta -0.11898826 +1 0.23174341 +1 -0.37232374 +1
Ta -3.85280508 +1 1.14484863 +1 -0.31422907 +1
Ta -3.89012517 +1 -7.12607745 +1 0.41426533 +1
Ta 0.05899331 +1 -7.88809934 +1 0.19767385 +1
Cl -1.91232946 +1 1.68157754 +1 -1.89755127 +1
Cl -2.59892023 +1 -0.98942751 +1 0.15376549 +1
Cl 1.34342739 +1 -5.75397080 +1 0.58099916 +1
Cl 1.98317439 +1 -9.06288797 +1 1.39913944 +1
Cl -2.44811681 +1 7.57637194 +1 0.53626073 +1
Cl -3.41815599 +1 -5.35981350 +1 -0.90549869 +1
Cl 0.24131398 +1 -0.98593254 +1 1.49616497 +1
Cl 1.40845762 +1 2.04076290 +1 -0.66085947 +1
Cl -0.51038526 +1 -1.15771272 +1 -2.17989023 +1
Cl -1.44521988 +1 1.76615998 +1 1.07010769 +1
Cl -4.41200387 +1 1.10412383 +1 1.98124674 +1
Cl -5.21618904 +1 -0.71889953 +1 -1.44265167 +1
Cl -5.04513770 +1 -8.12964857 +1 -1.53776750 +1
Cl -4.55244110 +1 -6.30701221 +1 2.46671071 +1
Cl -1.54791927 +1 -6.28955396 +1 1.42765144 +1
Cl -0.68740762 +1 -7.44229641 +1 -1.99939237 +1
Ta 7.61443625 +1 0.03925961 +1 -0.43265372 +1
Ta 3.89141602 +1 0.78745317 +1 -0.01994382 +1
Ta 3.79168893 +1 -7.13878885 +1 0.59986450 +1
Ta 7.74750404 +1 -7.94464272 +1 0.06161054 +1
Cl 5.70370991 +1 1.79175076 +1 -1.47703463 +1
Cl 5.25273964 +1 -1.37009954 +1 -0.21074778 +1
Cl 8.92318645 +1 -5.72779815 +1 0.19307197 +1
Cl 9.60043708 +1 -8.90757167 +1 1.50489776 +1
Cl 5.17757170 +1 7.62716858 +1 0.25436436 +1
Cl 4.25180334 +1 -5.27051547 +1 -0.56300797 +1
Cl 8.17042124 +1 -1.62784956 +1 0.98126237 +1
Cl 8.81484194 +1 2.14232403 +1 -0.23737625 +1
Cl 7.24791885 +1 -0.81657450 +1 -2.53922330 +1
Cl 6.24264204 +1 0.97010459 +1 1.47348892 +1
Cl 3.11231802 +1 1.28648551 +1 2.16194590 +1
Cl 2.27972438 +1 -1.00970267 +1 -0.82106433 +1
Cl 2.41028917 +1 -7.84151806 +1 -1.37553451 +1
Cl 3.39564560 +1 -6.55053503 +1 2.80075389 +1
Cl 6.24245606 +1 -6.46487025 +1 1.52270675 +1
Cl 7.25157954 +1 -7.65375399 +1 -2.23177271 +1
Tv 0.10476583 +1 -6.41019275 +1 -10.79896209 +1
Tv 15.32040785 +1 0.12549657 +1 0.21456280 +1
Tv 0.01392593 +1 16.67052116 +1 0.23117669 +1