SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:02:19 2021
No. of days remaining = 363
Empirical Formula: Mo27 F81 = 108 atoms
MERS=(3,3,3) UHF MS=40.5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(iii) trifluoride (MoF3)
H=-228.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4423.56647 KCAL/MOL = -18508.20211 KJ/MOL
H.o.F. per unit cell = -163.83580 KCAL, for 27 unit cells, unit cell = Mo1 F3
TOTAL ENERGY = -43201.25960 EV
ELECTRONIC ENERGY = -121507063.47386 EV
CORE-CORE REPULSION = 121463862.21427 EV
VOLUME OF UNIT CELL = 63.055 CUBIC ANGSTROMS
DENSITY = 4.028 GRAMS/CC
A = 3.978 ANGSTROMS
B = 3.985 ANGSTROMS
C = 3.980 ANGSTROMS
ALPHA = 90.014 DEGREES
BETA = 88.327 DEGREES
GAMMA = 91.255 DEGREES
VOLUME OF CLUSTER = 1702.48425 ANGSTROMS**3 = 1025.259 CM**3/MOLE
GRADIENT NORM = 15.64923 = 1.50585 PER ATOM
(SZ) = 40.500000
(S**2) = 1680.889728
NO. OF ALPHA ELECTRONS = 405
NO. OF BETA ELECTRONS = 324
IONIZATION POTENTIAL = 7.531017 EV
ALPHA SOMO LUMO (EV) = -7.531 -0.629
BETA SOMO LUMO (EV) = -11.922 0.470
MOLECULAR WEIGHT = 4129.2504
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.20 GPa
Tv( 110) Pressure: 0.45 GPa
Tv( 111) Pressure: 0.39 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 24 MINUTES AND 39.461 SECONDS
COMPUTATION TIME = 24 MINUTES AND 31.567 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) UHF MS=40.5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(iii) trifluoride (MoF3)
H=-228.8 hr=guess
Mo -0.15775687 +1 0.22782653 +1 -0.08298019 +1
F 0.88930484 +1 -1.51356771 +1 -0.11059536 +1
F -2.06734097 +1 -0.41484805 +1 -0.26826889 +1
F -0.73454028 +1 0.34132476 +1 -2.00928549 +1
Mo -0.08361588 +1 0.00632403 +1 3.85713262 +1
F 1.08695334 +1 -1.65807157 +1 3.51617493 +1
F -1.99733556 +1 -0.63653671 +1 4.29134759 +1
F 0.43523880 +1 0.01025691 +1 1.86853092 +1
Mo -0.15964468 +1 0.21856476 +1 7.93761954 +1
F 0.70814181 +1 -1.61223333 +1 7.81248876 +1
F -2.07416532 +1 -0.28335173 +1 8.30854892 +1
F -0.11166861 +1 -0.03021230 +1 5.90426535 +1
Mo 1.59415205 +1 -3.43231934 +1 -0.13255585 +1
F 2.66654117 +1 -5.11086090 +1 0.31775879 +1
F -0.33378549 +1 -4.07973405 +1 -0.34119816 +1
F 1.00135656 +1 -3.21287917 +1 -2.08890084 +1
Mo 1.60643155 +1 -3.61585227 +1 3.88793654 +1
F 2.01593397 +1 -5.56832588 +1 4.22677612 +1
F -0.06463820 +1 -4.67822939 +1 4.42699600 +1
F 1.96933267 +1 -3.36608968 +1 1.88061466 +1
Mo 1.56839825 +1 -3.44583170 +1 7.84643737 +1
F 2.80769279 +1 -5.02498151 +1 7.58390796 +1
F -0.39556227 +1 -3.88810155 +1 8.23343846 +1
F 1.64949630 +1 -3.94223905 +1 5.88406987 +1
Mo 3.31693642 +1 -7.00915721 +1 -0.10887365 +1
F 4.02342307 +1 -8.85172087 +1 -0.51596141 +1
F 1.68833164 +1 -8.18626959 +1 -0.31676378 +1
F 3.15946374 +1 -7.41353438 +1 -2.07942581 +1
Mo 3.30537962 +1 -7.09065588 +1 3.90646701 +1
F 4.34713680 +1 -8.83689719 +1 3.61699916 +1
F 1.48915660 +1 -7.85946818 +1 4.48637509 +1
F 3.58740140 +1 -6.97223290 +1 1.90014881 +1
Mo 3.50208965 +1 -6.90617826 +1 7.85525122 +1
F 4.22406558 +1 -8.76421276 +1 8.12352774 +1
F 1.88292047 +1 -8.02229119 +1 8.32671995 +1
F 3.24801267 +1 -6.62799117 +1 5.87411274 +1
Mo 3.62071743 +1 1.83940497 +1 -0.04680661 +1
F 4.84926550 +1 0.22027862 +1 0.08756623 +1
F 1.73441167 +1 1.03914846 +1 -0.12303632 +1
F 3.19509285 +1 2.02881965 +1 -2.03362994 +1
Mo 3.57569413 +1 1.73530679 +1 3.88449320 +1
F 4.74534359 +1 0.12821074 +1 3.51753517 +1
F 1.68271589 +1 1.00967635 +1 3.86977747 +1
F 4.06042321 +1 1.65138417 +1 1.91597136 +1
Mo 3.45497362 +1 1.82315876 +1 7.87914638 +1
F 4.27829376 +1 -0.04511992 +1 7.72872311 +1
F 1.82278274 +1 0.61854103 +1 7.55989015 +1
F 3.12575609 +1 1.57750049 +1 5.87173820 +1
Mo 5.21890975 +1 -1.75782729 +1 -0.21728664 +1
F 5.69069352 +1 -3.72149820 +1 -0.43983834 +1
F 3.55341119 +1 -2.89449987 +1 -0.35247098 +1
F 5.01028200 +1 -1.88154668 +1 -2.28264034 +1
Mo 5.22987424 +1 -1.83767926 +1 3.66502816 +1
F 5.64722632 +1 -3.84507557 +1 3.68383685 +1
F 3.37535200 +1 -2.67490690 +1 3.69120253 +1
F 5.42545293 +1 -1.27130905 +1 1.73228196 +1
Mo 5.18055203 +1 -1.89840148 +1 7.59350906 +1
F 5.87799154 +1 -3.78291309 +1 7.27302261 +1
F 3.46175164 +1 -2.93616862 +1 7.28871332 +1
F 5.00850884 +1 -2.38427676 +1 5.61596977 +1
Mo 6.86210829 +1 -5.37734378 +1 -0.21615101 +1
F 7.96271568 +1 -7.07689238 +1 -0.50384272 +1
F 4.92981147 +1 -5.82377692 +1 0.17298014 +1
F 7.38861980 +1 -5.49010247 +1 -2.20229741 +1
Mo 6.92921780 +1 -5.45386370 +1 3.71945541 +1
F 7.97676350 +1 -7.19495747 +1 4.07872189 +1
F 5.14594671 +1 -6.37506116 +1 3.40695403 +1
F 6.42450854 +1 -5.13490613 +1 1.77039502 +1
Mo 7.13598763 +1 -5.30678549 +1 7.75511534 +1
F 8.46545335 +1 -6.84568013 +1 8.02971533 +1
F 5.24540725 +1 -5.94076981 +1 7.32247712 +1
F 7.18633485 +1 -5.47760319 +1 5.72307717 +1
Mo 7.02016252 +1 3.76246451 +1 0.05038091 +1
F 7.98759996 +1 1.97519433 +1 -0.00090835 +1
F 5.54009069 +1 2.40456902 +1 0.31055037 +1
F 6.94313155 +1 4.29981601 +1 -1.89031287 +1
Mo 7.02238388 +1 3.56096897 +1 3.99163886 +1
F 7.69117598 +1 1.68221836 +1 3.57912966 +1
F 5.47822214 +1 2.33678712 +1 3.58258777 +1
F 7.03106662 +1 3.16990795 +1 1.99282634 +1
Mo 6.94446542 +1 3.97972785 +1 8.08802737 +1
F 7.71188907 +1 2.09229881 +1 7.92330856 +1
F 5.25652817 +1 2.81681572 +1 7.93167600 +1
F 6.91795280 +1 3.74934147 +1 6.02778878 +1
Mo 8.71957633 +1 0.10870709 +1 0.02328994 +1
F 9.26715182 +1 -1.85418940 +1 0.41454173 +1
F 7.06098360 +1 -1.00655170 +1 0.20370847 +1
F 8.62055206 +1 0.65404950 +1 -1.95235717 +1
Mo 8.72266169 +1 -0.01533261 +1 4.02462074 +1
F 9.92732727 +1 -1.59120797 +1 4.41673333 +1
F 6.87362390 +1 -0.64841587 +1 3.51949792 +1
F 8.54493964 +1 -0.21490643 +1 2.00847736 +1
Mo 8.65456252 +1 0.27603808 +1 8.01780048 +1
F 9.21889632 +1 -1.67542212 +1 7.82171380 +1
F 6.91941650 +1 -0.81874325 +1 7.84101661 +1
F 8.80835007 +1 -0.21729380 +1 6.04921041 +1
Mo 10.46451989 +1 -3.50150061 +1 0.07768317 +1
F 11.78125245 +1 -4.97228657 +1 -0.34691641 +1
F 8.72676543 +1 -4.58193739 +1 -0.02461716 +1
F 10.84128921 +1 -3.44210201 +1 -1.90431717 +1
Mo 10.44061425 +1 -3.52732285 +1 4.11808532 +1
F 11.48599089 +1 -5.28088436 +1 3.89217966 +1
F 8.90631943 +1 -4.87171462 +1 3.90130207 +1
F 10.13002366 +1 -3.77160540 +1 2.09748443 +1
Mo 10.59039337 +1 -3.18250742 +1 8.07506151 +1
F 11.83047613 +1 -4.75661696 +1 8.25727265 +1
F 8.82849302 +1 -4.19168210 +1 7.92977118 +1
F 10.19175461 +1 -3.08824975 +1 6.08849500 +1
Tv 0.27620025 +1 0.14828045 +1 11.93098742 +1
Tv 5.49302449 +1 -10.61579458 +1 -0.25715170 +1
Tv 10.60273962 +1 5.48878997 +1 0.03510314 +1