SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:53:25 2021
No. of days remaining = 365
Empirical Formula: C44 H52 O2 W4 P4 F24 = 130 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophoshate) (ZISMAP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1779.53434 KCAL/MOL = -7445.57166 KJ/MOL
H.o.F. per unit cell = -889.76717 KCAL, for 2 unit cells, unit cell = C22 H26 O1 W2 P2 F12
TOTAL ENERGY = -19362.57173 EV
ELECTRONIC ENERGY = -52507069.05666 EV
CORE-CORE REPULSION = 52487706.48493 EV
VOLUME OF UNIT CELL = 1483.069 CUBIC ANGSTROMS
DENSITY = 2.159 GRAMS/CC
A = 7.907 ANGSTROMS
B = 18.035 ANGSTROMS
C = 10.408 ANGSTROMS
ALPHA = 89.193 DEGREES
BETA = 87.988 DEGREES
GAMMA = 89.902 DEGREES
GRADIENT NORM = 12.68444 = 1.11250 PER ATOM
NO. OF FILLED LEVELS = 226
IONIZATION POTENTIAL = 8.805096 EV
HOMO LUMO ENERGIES (EV) = -8.805 -2.502
MOLECULAR WEIGHT = 1928.1502
Pressure required to constrain translation vectors
Tv( 131) Pressure: 0.11 GPa
Tv( 132) Pressure: 0.58 GPa
Tv( 133) Pressure: 0.25 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 8 MINUTES AND 51.031 SECONDS
COMPUTATION TIME = 8 MINUTES AND 46.819 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophoshate) (ZISMAP)
W 0.69414854 +1 0.73845544 +1 -0.48876018 +1
C -10.93591969 +1 -7.01329031 +1 -0.59387575 +1
O -11.48485857 +1 -4.32762463 +1 0.09444672 +1
C -8.71137459 +1 -5.91129470 +1 0.94890879 +1
C -9.14817077 +1 -4.79571107 +1 1.90804051 +1
C -8.68919723 +1 -3.56138336 +1 1.28745780 +1
C -8.03054087 +1 -3.84511144 +1 0.08426498 +1
C -8.03320257 +1 -5.22439871 +1 -0.14658814 +1
C -11.18608273 +1 -6.14453973 +1 3.46624748 +1
C -12.31187658 +1 -5.51828626 +1 2.85893614 +1
C -12.90090900 +1 -6.47505363 +1 1.90861807 +1
C -12.15489309 +1 -7.69904536 +1 1.99240111 +1
C -10.96412051 +1 -7.40100565 +1 2.75997108 +1
H -10.73064717 +1 -8.08224105 +1 -0.38676281 +1
H -11.93719097 +1 -7.00790751 +1 -1.06670865 +1
H -10.23750794 +1 -6.75257312 +1 -1.40465778 +1
H -8.26033977 +1 -6.84931826 +1 1.30613565 +1
H -8.97659935 +1 -4.86995923 +1 2.98913856 +1
H -8.85444509 +1 -2.57346048 +1 1.71392925 +1
H -7.58149928 +1 -3.10497307 +1 -0.56624126 +1
H -7.61617328 +1 -5.72705210 +1 -1.01983291 +1
H -10.57944341 +1 -5.76696937 +1 4.28674940 +1
H -12.81444613 +1 -4.62065589 +1 3.20612090 +1
H -13.89094185 +1 -6.36398489 +1 1.48249178 +1
H -12.41223246 +1 -8.65293864 +1 1.53064833 +1
H -10.23674791 +1 -8.14566850 +1 3.07394297 +1
W -12.40950266 +1 -3.08356607 +1 -1.38690084 +1
C -12.63533500 +1 -1.89780196 +1 0.25118869 +1
H -13.37532712 +1 -1.09954575 +1 0.11911979 +1
H -11.67924963 +1 -1.38397146 +1 0.45060819 +1
H -12.90308978 +1 -2.43959425 +1 1.16274253 +1
C -14.46321502 +1 -2.49900930 +1 -2.37488218 +1
C -13.78034693 +1 -3.61453611 +1 -3.04935593 +1
C -13.75929929 +1 -4.73396746 +1 -2.07283511 +1
H -13.60620357 +1 -3.70768531 +1 -4.10710108 +1
C -14.61170428 +1 -4.32634979 +1 -0.95315505 +1
C -15.06336072 +1 -3.01408858 +1 -1.16702435 +1
H -14.71189168 +1 -1.55683868 +1 -2.83776922 +1
H -14.90782354 +1 -4.98359772 +1 -0.15489950 +1
H -15.73282672 +1 -2.44837844 +1 -0.52953961 +1
C -10.65826648 +1 -3.45713865 +1 -4.26292941 +1
C -10.28784842 +1 -3.81210742 +1 -3.00135925 +1
C -10.55180040 +1 -2.65858244 +1 -2.07351400 +1
H -9.82464993 +1 -4.72612284 +1 -2.68599911 +1
C -11.06291865 +1 -1.56312352 +1 -2.99610929 +1
C -11.14206358 +1 -2.07836505 +1 -4.25835620 +1
H -10.59655997 +1 -4.06131046 +1 -5.15695548 +1
H -11.22794434 +1 -0.54348834 +1 -2.67193912 +1
H -11.48694236 +1 -1.58121729 +1 -5.14957397 +1
H -9.73661971 +1 -2.36963600 +1 -1.39212652 +1
H -13.52099298 +1 -5.75462709 +1 -2.31878491 +1
W -10.83993368 +1 -5.79754893 +1 1.01177720 +1
C -0.57610565 +1 2.03010179 +1 0.39710618 +1
O -0.55438486 +1 -0.62015976 +1 -0.59302943 +1
C 1.84208617 +1 0.64268788 +1 1.30213443 +1
C 2.29212896 +1 -0.46558837 +1 0.34184184 +1
C 1.93026943 +1 -1.70985279 +1 1.00013149 +1
C 1.31597969 +1 -1.44064147 +1 2.23158429 +1
C 1.24648459 +1 -0.05982221 +1 2.43592875 +1
C 2.58502066 +1 1.02787368 +1 -2.11683618 +1
C 1.40667214 +1 0.52292515 +1 -2.73950691 +1
C 0.37142684 +1 1.56731731 +1 -2.65588718 +1
C 0.95172370 +1 2.71494077 +1 -2.01709863 +1
C 2.22056890 +1 2.28191464 +1 -1.47045462 +1
H -0.19661464 +1 3.06468333 +1 0.51272994 +1
H -1.52467890 +1 2.13954055 +1 -0.16503837 +1
H -0.87774526 +1 1.73917910 +1 1.41619086 +1
H 2.48011728 +1 1.51131421 +1 1.52353561 +1
H 3.28242900 +1 -0.45220656 +1 -0.12829383 +1
H 2.11590530 +1 -2.69385768 +1 0.57335993 +1
H 0.94252116 +1 -2.19250231 +1 2.91520158 +1
H 0.79623356 +1 0.43699112 +1 3.29553101 +1
H 3.57116375 +1 0.56785157 +1 -2.09161480 +1
H 1.34595918 +1 -0.33811099 +1 -3.39884372 +1
H -0.53490707 +1 1.56369555 +1 -3.25026293 +1
H 0.49851411 +1 3.70242207 +1 -1.92004396 +1
H 2.93909893 +1 2.94449266 +1 -0.99331378 +1
W -2.39912058 +1 -1.72217021 +1 -0.73116463 +1
C -1.18302001 +1 -2.83804673 +1 -1.91696727 +1
H -1.72523921 +1 -3.48166010 +1 -2.62076518 +1
H -0.59861901 +1 -3.52427877 +1 -1.27640119 +1
H -0.46230137 +1 -2.26064598 +1 -2.50235337 +1
C -4.41487655 +1 -2.13192736 +1 -1.90221893 +1
C -4.51617340 +1 -1.05482498 +1 -0.90721172 +1
C -3.64337559 +1 0.04126003 +1 -1.38582853 +1
H -5.28203826 +1 -0.96214962 +1 -0.15512159 +1
C -3.20321066 +1 -0.33450340 +1 -2.72654353 +1
C -3.71158432 +1 -1.60951403 +1 -3.04342453 +1
H -4.99296925 +1 -3.04277077 +1 -1.88172443 +1
H -2.66189144 +1 0.31798255 +1 -3.38923364 +1
H -3.58606516 +1 -2.13739606 +1 -3.98150814 +1
C -3.92234444 +1 -1.50169006 +1 2.33841998 +1
C -2.65326971 +1 -1.18239061 +1 1.96326213 +1
C -2.07775473 +1 -2.32458387 +1 1.16637830 +1
H -2.09273633 +1 -0.30626159 +1 2.22195028 +1
C -3.18700648 +1 -3.36313204 +1 1.18235514 +1
C -4.25213569 +1 -2.83987227 +1 1.85164447 +1
H -4.60705433 +1 -0.89851312 +1 2.91725003 +1
H -3.06970846 +1 -4.36052652 +1 0.78064987 +1
H -5.20545615 +1 -3.30680027 +1 2.03366533 +1
H -1.08516830 +1 -2.69078279 +1 1.47999725 +1
H -3.64172063 +1 1.04405978 +1 -0.99352381 +1
P -3.35934733 +1 4.76659858 +1 -1.58724074 +1
F -2.86406031 +1 3.39665162 +1 -2.22486630 +1
F -3.88067577 +1 6.11810918 +1 -0.93999369 +1
F -1.87727706 +1 5.14412065 +1 -1.22887358 +1
F -4.85317589 +1 4.35453965 +1 -1.91814359 +1
F -3.51101243 +1 4.05194050 +1 -0.18638524 +1
F -3.24501274 +1 5.46450068 +1 -2.98919020 +1
P 3.28683248 +1 2.45474010 +1 4.85666426 +1
F 3.08230353 +1 3.80039046 +1 5.67853378 +1
F 3.48717601 +1 1.12570418 +1 4.01411851 +1
F 4.39199749 +1 1.99501970 +1 5.87293650 +1
F 2.19468224 +1 2.94473303 +1 3.82080536 +1
F 4.39164607 +1 3.16475007 +1 3.97789445 +1
F 2.16070895 +1 1.76168177 +1 5.70627698 +1
P -1.91967458 +1 -0.40721616 +1 6.09049254 +1
F -2.42105796 +1 0.64231679 +1 7.16918445 +1
F -1.40904669 +1 -1.44193996 +1 5.00287375 +1
F -3.32238528 +1 -0.34984293 +1 5.38793452 +1
F -0.52923837 +1 -0.46391492 +1 6.82196524 +1
F -1.40284580 +1 0.77407219 +1 5.17388665 +1
F -2.42921728 +1 -1.60913783 +1 6.99055862 +1
P -8.90131194 +1 0.96908438 +1 0.25406024 +1
F -8.38317168 +1 -0.06115664 +1 -0.83462384 +1
F -9.43058101 +1 1.98641776 +1 1.34855401 +1
F -10.23905252 +1 1.13384708 +1 -0.55136909 +1
F -7.54702102 +1 0.80065920 +1 1.03268735 +1
F -9.53587235 +1 -0.21870226 +1 1.08440806 +1
F -8.27262675 +1 2.17912547 +1 -0.55780369 +1
Tv 2.40090849 +1 -5.69904725 +1 -4.92652481 +1
Tv 15.88670859 +1 -0.70409226 +1 8.50749231 +1
Tv 4.02887584 +1 6.92941951 +1 -6.63912440 +1