SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:11:45 2021
No. of days remaining = 363
Empirical Formula: Mo16 Cl48 = 64 atoms
UHF MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(III) chloride (MoCl3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1520.76517 KCAL/MOL = -6362.88149 KJ/MOL
H.o.F. per unit cell = -95.04782 KCAL, for 16 unit cells, unit cell = Mo1 Cl3
TOTAL ENERGY = -16093.89598 EV
ELECTRONIC ENERGY = -52175039.20165 EV
CORE-CORE REPULSION = 52158945.30566 EV
VOLUME OF UNIT CELL = 678.176 CUBIC ANGSTROMS
DENSITY = 3.963 GRAMS/CC
A = 6.385 ANGSTROMS
B = 11.833 ANGSTROMS
C = 9.233 ANGSTROMS
ALPHA = 99.890 DEGREES
BETA = 87.279 DEGREES
GAMMA = 99.181 DEGREES
VOLUME OF CLUSTER = 1356.35194 ANGSTROMS**3 = 816.814 CM**3/MOLE
GRADIENT NORM = 17.78187 = 2.22273 PER ATOM
(SZ) = 0.000000
(S**2) = 0.000031
NO. OF ALPHA ELECTRONS = 216
NO. OF BETA ELECTRONS = 216
IONIZATION POTENTIAL = 7.942354 EV
ALPHA SOMO LUMO (EV) = -7.942 -1.030
BETA SOMO LUMO (EV) = -7.942 -1.030
MOLECULAR WEIGHT = 3236.7840
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.16 GPa
Tv( 66) Pressure: -0.05 GPa
Tv( 67) Pressure: 0.21 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 44 MINUTES AND 25.352 SECONDS
COMPUTATION TIME = 44 MINUTES AND 9.557 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(III) chloride (MoCl3)
Mo -0.22140375 +1 0.15306444 +1 0.18477510 +1
Cl -7.44664482 +1 -0.11896046 +1 -0.09628651 +1
Cl -1.40456109 +1 -0.41147947 +1 2.17914298 +1
Cl 1.78274480 +1 -0.14417384 +1 -1.14223475 +1
Cl -5.09781459 +1 4.18045530 +1 0.20726654 +1
Cl -8.28951008 +1 3.90467097 +1 3.52601728 +1
Cl -1.03059604 +1 4.71538852 +1 -0.36937096 +1
Cl 0.95729554 +1 3.88862525 +1 2.47776160 +1
Cl -4.91077657 +1 2.14152420 +1 3.40983597 +1
Cl -7.88289886 +1 2.84005380 +1 0.61688566 +1
Cl -1.95144768 +1 -3.51510437 +1 1.56152265 +1
Cl 1.07238258 +1 -4.14981809 +1 4.31427091 +1
Cl -4.04834904 +1 -1.87353591 +1 -0.21946858 +1
Cl -7.07656395 +1 -1.23826124 +1 -2.96778721 +1
Cl -1.61164883 +1 1.62642507 +1 -1.00651755 +1
Cl 1.38111597 +1 0.93452231 +1 1.76489051 +1
Cl -7.68483658 +1 0.78446249 +1 3.84101947 +1
Cl -4.54548791 +1 1.05094555 +1 0.48047773 +1
Cl 0.80232542 +1 -2.14047692 +1 1.07611756 +1
Cl -1.11741432 +1 -1.30991145 +1 -1.73677900 +1
Cl -7.28941335 +1 5.92067401 +1 1.31802127 +1
Cl -5.38206404 +1 5.08366785 +1 4.11113459 +1
Cl 1.16331342 +1 2.97396004 +1 -1.46578738 +1
Cl -1.95883433 +1 2.71798774 +1 1.91344019 +1
Mo -6.52293326 +1 1.34565029 +1 1.82524205 +1
Mo -0.32525491 +1 -2.68477958 +1 3.11501985 +1
Mo -5.67960454 +1 -2.70605671 +1 -1.76818299 +1
Mo 0.01605016 +1 2.42459480 +1 0.55986090 +1
Mo -6.28327654 +1 3.61526420 +1 2.20112744 +1
Mo -0.54954794 +1 -4.96285096 +1 2.77238383 +1
Mo -5.44743629 +1 -0.42715064 +1 -1.43072272 +1
Cl -5.47071763 +1 -0.94333686 +1 2.74967619 +1
Mo 0.99673253 +1 1.22242977 +1 -6.00184536 +1
Cl -6.26060736 +1 0.95304767 +1 -6.29420610 +1
Cl -0.19199364 +1 0.66150392 +1 -4.00961779 +1
Cl 3.00260696 +1 0.92151488 +1 -7.32489694 +1
Cl -3.89152509 +1 5.25125684 +1 -5.96336868 +1
Cl -7.09457485 +1 4.98461489 +1 -2.65765134 +1
Cl 0.22003637 +1 5.79536730 +1 -6.51962432 +1
Cl 2.16067610 +1 4.93755037 +1 -3.67541784 +1
Cl -3.71965081 +1 3.19585825 +1 -2.77831220 +1
Cl -6.69368227 +1 3.91314163 +1 -5.56378003 +1
Cl -0.75143774 +1 -2.43635139 +1 -4.63104667 +1
Cl 2.24352532 +1 -3.09312240 +1 -1.85316168 +1
Cl -2.85001435 +1 -0.80815346 +1 -6.39370607 +1
Cl -5.85285903 +1 -0.16534742 +1 -9.16562528 +1
Cl -0.36178070 +1 2.70930069 +1 -7.21575105 +1
Cl 2.60404989 +1 1.98794414 +1 -4.42196643 +1
Cl -6.48756185 +1 1.85607355 +1 -2.33968078 +1
Cl -3.34689311 +1 2.11316652 +1 -5.69209324 +1
Cl 2.00675776 +1 -1.08134216 +1 -5.10436198 +1
Cl 0.08735235 +1 -0.24086699 +1 -7.91089358 +1
Cl -6.09744976 +1 6.98631300 +1 -4.87179301 +1
Cl -4.18435711 +1 6.13679127 +1 -2.05724739 +1
Cl 2.40619517 +1 4.05439190 +1 -7.63702576 +1
Cl -0.75116627 +1 3.79910293 +1 -4.30716581 +1
Mo -5.33756766 +1 2.41355873 +1 -4.36381997 +1
Mo 0.86992904 +1 -1.62094788 +1 -3.06802534 +1
Mo -4.47330196 +1 -1.63499020 +1 -7.94922297 +1
Mo 1.24814416 +1 3.49200181 +1 -5.61980315 +1
Mo -5.08879308 +1 4.68287448 +1 -3.97953180 +1
Mo 0.63361620 +1 -3.89821637 +1 -3.41647429 +1
Mo -4.24585773 +1 0.64235121 +1 -7.60377554 +1
Cl -4.31377674 +1 0.10703283 +1 -3.46577952 +1
Tv 2.40200267 +1 2.13810616 +1 -12.35750614 +1
Tv 11.05593660 +1 -1.87691623 +1 3.77514459 +1
Tv -0.49562699 +1 9.16108299 +1 1.03574077 +1