SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:30:53 2021
No. of days remaining = 363
Empirical Formula: Mo16 Cl80 = 96 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(v) chloride (MoCl5)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1964.22442 KCAL/MOL = -8218.31499 KJ/MOL
H.o.F. per unit cell = -122.76403 KCAL, for 16 unit cells, unit cell = Mo1 Cl5
TOTAL ENERGY = -24638.71117 EV
ELECTRONIC ENERGY = -76643206.54301 EV
CORE-CORE REPULSION = 76618567.83183 EV
VOLUME OF UNIT CELL = 1019.571 CUBIC ANGSTROMS
DENSITY = 3.560 GRAMS/CC
A = 15.905 ANGSTROMS
B = 5.772 ANGSTROMS
C = 11.107 ANGSTROMS
ALPHA = 89.692 DEGREES
BETA = 90.318 DEGREES
GAMMA = 90.109 DEGREES
VOLUME OF CLUSTER = 2039.14110 ANGSTROMS**3 = 1227.999 CM**3/MOLE
GRADIENT NORM = 22.66762 = 2.31350 PER ATOM
NO. OF FILLED LEVELS = 328
IONIZATION POTENTIAL = 8.536860 EV
HOMO LUMO ENERGIES (EV) = -8.537 -2.804
MOLECULAR WEIGHT = 4371.2800
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.60 GPa
Tv( 98) Pressure: 0.47 GPa
Tv( 99) Pressure: 0.54 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 1 HOUR 6 MINUTES AND 46.697 SECONDS
COMPUTATION TIME = 1 HOUR 6 MINUTES AND 22.998 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(v) chloride (MoCl5)
Mo -0.09667358 +1 -0.08540149 +1 -0.15020164 +1
Mo -4.33521601 +1 3.05590645 +1 -2.27083569 +1
Mo -0.96384379 +1 -5.54452726 +1 1.78502915 +1
Mo 2.91464118 +1 -0.33503782 +1 0.57283162 +1
Mo 2.05206761 +1 -5.79077739 +1 2.50023520 +1
Mo -5.65659402 +1 -2.34707267 +1 1.55681188 +1
Mo -7.34733127 +1 3.30607255 +1 -3.00416354 +1
Cl -6.80324191 +1 -0.80342124 +1 0.17881616 +1
Cl -5.95937286 +1 4.66721180 +1 -1.66061292 +1
Cl 0.18777680 +1 -7.08327824 +1 3.16663146 +1
Cl 1.52617637 +1 -1.68839949 +1 -0.78220461 +1
Cl -8.97230977 +1 -0.76423325 +1 2.60827512 +1
Cl -3.83247913 +1 4.28423693 +1 -4.07791951 +1
Cl -0.62927976 +1 -6.89043284 +1 0.02406755 +1
Cl 2.37774126 +1 -1.56645736 +1 2.36567968 +1
Cl 2.35754599 +1 -7.13345054 +1 0.73287665 +1
Cl -0.60979052 +1 -1.32700328 +1 1.64443284 +1
Cl -5.98663770 +1 -1.00150215 +1 3.31918937 +1
Cl -6.82040185 +1 4.52579206 +1 -4.80826238 +1
Cl -8.33974162 +1 -3.45276875 +1 -0.91704825 +1
Cl -4.87258787 +1 1.81568807 +1 -0.48898750 +1
Cl -1.27535879 +1 -4.19823171 +1 3.54352083 +1
Cl 3.42748648 +1 0.91102339 +1 -1.21364228 +1
Cl 1.73178363 +1 -4.43661109 +1 4.25212296 +1
Cl 0.42534849 +1 1.15440532 +1 -1.93717757 +1
Cl -5.33314400 +1 -3.69765395 +1 -0.19697624 +1
Cl -7.86894920 +1 2.06152417 +1 -1.21922657 +1
Cl -9.83431627 +1 -0.69805509 +1 -0.43001417 +1
Cl -2.95304923 +1 4.27940726 +1 -1.04078852 +1
Cl -2.76793592 +1 -6.71759725 +1 2.33105219 +1
Cl 4.50455355 +1 -1.79311076 +1 0.04914556 +1
Cl 3.22210417 +1 -7.19410987 +1 3.76075394 +1
Cl -1.48420587 +1 -1.30538383 +1 -1.37971694 +1
Cl -3.85005620 +1 -1.17912128 +1 1.00772157 +1
Cl -8.94134228 +1 4.76154844 +1 -2.48756358 +1
Cl -10.46496933 +1 -3.28188612 +1 1.40369017 +1
Cl -2.75500151 +1 1.58728980 +1 -2.81027718 +1
Cl -2.11611499 +1 -4.13637929 +1 0.50581337 +1
Cl 4.28131199 +1 0.89963308 +1 1.81965589 +1
Cl 3.84731794 +1 -4.61275706 +1 1.92082568 +1
Cl -1.67639013 +1 1.38273527 +1 0.39595905 +1
Cl -4.50701089 +1 -3.75289829 +1 2.84209498 +1
Cl -8.71569281 +1 2.06534587 +1 -4.24610194 +1
Cl -7.51827617 +1 -3.65860689 +1 2.20375589 +1
Cl -5.72940025 +1 1.68466919 +1 -3.61230072 +1
Cl 0.89956082 +1 -4.24025695 +1 1.12642397 +1
Cl 1.29411550 +1 1.27980479 +1 1.19458407 +1
Mo -8.66872415 +1 -2.09921887 +1 0.83490960 +1
Mo 1.22632781 +1 -0.23113782 +1 -5.76914499 +1
Mo -3.01647805 +1 2.91247679 +1 -7.89044871 +1
Mo 0.35240385 +1 -5.70379300 +1 -3.80875289 +1
Mo 4.24107171 +1 -0.48120477 +1 -5.04582386 +1
Mo 3.36814356 +1 -5.95104336 +1 -3.09616102 +1
Mo -4.34280729 +1 -2.50728191 +1 -4.03312656 +1
Mo -6.02829749 +1 3.16254868 +1 -8.62165149 +1
Cl -5.49316563 +1 -0.95014156 +1 -5.39363081 +1
Cl -4.63825093 +1 4.52336036 +1 -7.27821745 +1
Cl 1.50536717 +1 -7.24280594 +1 -2.42612151 +1
Cl 2.85056502 +1 -1.83407253 +1 -6.39822487 +1
Cl -7.66244289 +1 -0.93523426 +1 -2.97354031 +1
Cl -2.50473287 +1 4.14759231 +1 -9.69152268 +1
Cl 0.68645586 +1 -7.04928895 +1 -5.56950273 +1
Cl 3.70255152 +1 -1.72012895 +1 -3.25836564 +1
Cl 3.67294162 +1 -7.29959986 +1 -4.85865755 +1
Cl 0.70841941 +1 -1.47967448 +1 -3.98039522 +1
Cl -4.66320295 +1 -1.17373740 +1 -2.25927482 +1
Cl -5.49491467 +1 4.38924141 +1 -10.42001948 +1
Cl -7.01731886 +1 -3.60528809 +1 -6.50858529 +1
Cl -3.55088315 +1 1.66639862 +1 -6.11212658 +1
Cl 0.04260237 +1 -4.35767611 +1 -2.05075563 +1
Cl 4.74629973 +1 0.77002666 +1 -6.83007758 +1
Cl 3.04708048 +1 -4.59748009 +1 -1.34447006 +1
Cl 1.75403605 +1 1.01734777 +1 -7.54893181 +1
Cl -4.02692848 +1 -3.85539083 +1 -5.78977449 +1
Cl -6.54446409 +1 1.91475413 +1 -6.83790547 +1
Cl -8.52055962 +1 -0.85523909 +1 -6.01906021 +1
Cl -1.63361115 +1 4.13129697 +1 -6.65414003 +1
Cl -1.44821820 +1 -6.87989876 +1 -3.25845988 +1
Cl 5.83457556 +1 -1.93182241 +1 -5.57337960 +1
Cl 4.54152262 +1 -7.34968389 +1 -1.83268328 +1
Cl -0.15456565 +1 -1.44710784 +1 -7.01060470 +1
Cl -2.53775863 +1 -1.34104960 +1 -4.58872814 +1
Cl -7.62177783 +1 4.61808764 +1 -8.10114737 +1
Cl -9.15222616 +1 -3.44455954 +1 -4.19107299 +1
Cl -1.42980549 +1 1.45263446 +1 -8.43297773 +1
Cl -0.80128420 +1 -4.29499433 +1 -5.08515968 +1
Cl 5.60904080 +1 0.74861009 +1 -3.79664651 +1
Cl 5.16403571 +1 -4.77300414 +1 -3.67558850 +1
Cl -0.35766297 +1 1.23034567 +1 -5.22081603 +1
Cl -3.18993298 +1 -3.91747064 +1 -2.75563443 +1
Cl -7.39508126 +1 1.92780168 +1 -9.86917523 +1
Cl -6.20703770 +1 -3.81723586 +1 -3.38404393 +1
Cl -4.40595824 +1 1.54936276 +1 -9.24257205 +1
Cl 2.21827179 +1 -4.40229507 +1 -4.47335488 +1
Cl 2.61561810 +1 1.12291946 +1 -4.41007652 +1
Mo -7.35665047 +1 -2.25936826 +1 -4.75430212 +1
Tv 15.41772148 +1 -1.25315746 +1 3.70150759 +1
Tv 2.64753343 +1 -0.32096600 +1 -11.23080177 +1
Tv 0.87732712 +1 11.07098538 +1 -0.17088677 +1