SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:01:58 2021
No. of days remaining = 364
Empirical Formula: C16 O20 Sb8 F48 = 92 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Oxo)-(mu-2-trifluoroacetato-O,O')-trifluoro-antimony(v)) (OFAFSB01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3532.27487 KCAL/MOL = -14779.03806 KJ/MOL
H.o.F. per unit cell = -883.06872 KCAL, for 4 unit cells, unit cell = C4 O5 Sb2 F12
TOTAL ENERGY = -31225.59646 EV
ELECTRONIC ENERGY = -98681861.50251 EV
CORE-CORE REPULSION = 98650635.90605 EV
VOLUME OF UNIT CELL = 1126.485 CUBIC ANGSTROMS
DENSITY = 3.535 GRAMS/CC
A = 8.552 ANGSTROMS
B = 13.542 ANGSTROMS
C = 11.617 ANGSTROMS
ALPHA = 89.666 DEGREES
BETA = 123.145 DEGREES
GAMMA = 90.135 DEGREES
GRADIENT NORM = 19.95774 = 2.08074 PER ATOM
NO. OF FILLED LEVELS = 280
IONIZATION POTENTIAL = 11.228884 EV
HOMO LUMO ENERGIES (EV) = -11.229 -2.194
MOLECULAR WEIGHT = 2398.0872
Pressure required to constrain translation vectors
Tv( 93) Pressure: 0.19 GPa
Tv( 94) Pressure: 0.73 GPa
Tv( 95) Pressure: 0.63 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 9 MINUTES AND 12.797 SECONDS
COMPUTATION TIME = 9 MINUTES AND 1.953 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Oxo)-(mu-2-trifluoroacetato-O,O')-trifluoro-antimony(v)) (OFAFSB01)
Sb -0.16978744 +1 0.07396429 +1 -0.04044025 +1
O 1.93442808 +1 -0.12232454 +1 -0.24113022 +1
O 0.13679862 +1 2.18230287 +1 -0.17500907 +1
O 0.07323641 +1 0.25723833 +1 -1.95614233 +1
C 2.83203835 +1 0.08897050 +1 -1.09942754 +1
C 4.26035075 +1 -0.20618307 +1 -0.57576998 +1
F -0.29002583 +1 -1.84156579 +1 -0.17540975 +1
F -2.03653486 +1 0.25354985 +1 0.32990220 +1
F 0.46384512 +1 0.29993705 +1 1.76332562 +1
F 4.46999634 +1 0.38745637 +1 0.58776122 +1
F 4.42411036 +1 -1.50678518 +1 -0.37393149 +1
F 5.21016423 +1 0.16806491 +1 -1.41673248 +1
O 2.67764719 +1 0.50255340 +1 -2.27752232 +1
Sb 0.99628361 +1 0.97786545 +1 -3.50328355 +1
O 0.71996240 +1 2.69902742 +1 -2.29343275 +1
C 0.44558910 +1 2.98135647 +1 -1.09662058 +1
F -0.66729678 +1 1.37094930 +1 -4.38710537 +1
F 1.38435564 +1 -0.46415204 +1 -4.69532420 +1
F 2.19084772 +1 2.27208994 +1 -4.27920156 +1
C 0.52514175 +1 4.49859566 +1 -0.79095944 +1
F 1.67704800 +1 5.00411994 +1 -1.20074290 +1
F -0.42990496 +1 5.15556207 +1 -1.43559145 +1
F 0.37595794 +1 4.76862201 +1 0.49501447 +1
Sb -9.12299429 +1 -0.44333249 +1 -0.41543975 +1
O -7.01842995 +1 -0.65122667 +1 -0.61406146 +1
O -8.81827487 +1 1.66493848 +1 -0.54875366 +1
O -8.87463653 +1 -0.25708904 +1 -2.33101097 +1
C -6.11659139 +1 -0.43493359 +1 -1.46615438 +1
C -4.68859107 +1 -0.73692872 +1 -0.94401446 +1
F -9.27852831 +1 -2.35348490 +1 -0.58830923 +1
F -10.97718621 +1 -0.25880240 +1 0.01200351 +1
F -8.47521996 +1 -0.22336354 +1 1.38416023 +1
F -4.46649430 +1 -0.13626248 +1 0.21343579 +1
F -4.53428201 +1 -2.03702512 +1 -0.73036153 +1
F -3.74195277 +1 -0.37683335 +1 -1.79468635 +1
O -6.26646211 +1 -0.01278283 +1 -2.64241251 +1
Sb -7.94245392 +1 0.45871358 +1 -3.87526410 +1
O -8.22145065 +1 2.18074591 +1 -2.66421877 +1
C -8.50054931 +1 2.46273885 +1 -1.46831078 +1
F -9.59067143 +1 0.87081479 +1 -4.77817301 +1
F -7.57252436 +1 -1.00062615 +1 -5.05237255 +1
F -6.74675975 +1 1.75028517 +1 -4.65376661 +1
C -8.41626413 +1 3.97964142 +1 -1.16032238 +1
F -7.27445851 +1 4.48622015 +1 -1.59639058 +1
F -9.38624069 +1 4.63794416 +1 -1.78097890 +1
F -8.53828169 +1 4.25136781 +1 0.12814668 +1
Sb 6.44702101 +1 4.68214047 +1 -5.29676126 +1
O 4.34500661 +1 4.89592715 +1 -5.09507468 +1
O 6.14902787 +1 2.57371161 +1 -5.16367707 +1
O 6.20254220 +1 4.48947024 +1 -3.38134073 +1
C 3.44459887 +1 4.67448202 +1 -4.24251879 +1
C 2.01481589 +1 4.97441357 +1 -4.75978369 +1
F 6.58133856 +1 6.59330634 +1 -5.12189183 +1
F 8.30207867 +1 4.51668814 +1 -5.72566429 +1
F 5.80199464 +1 4.46043419 +1 -7.09665289 +1
F 1.78876335 +1 4.37173511 +1 -5.91526640 +1
F 1.85795065 +1 6.27387281 +1 -4.97449821 +1
F 1.07125577 +1 4.61347846 +1 -3.90622085 +1
O 3.59760700 +1 4.24631187 +1 -3.06893462 +1
Sb 5.27258318 +1 3.76913507 +1 -1.83745273 +1
O 5.55868137 +1 2.04974254 +1 -3.04832782 +1
C 5.83456649 +1 1.77215588 +1 -4.24599098 +1
F 6.91937100 +1 3.33911213 +1 -0.94086064 +1
F 4.91616026 +1 5.22974125 +1 -0.65825613 +1
F 4.07172625 +1 2.48058329 +1 -1.06234184 +1
C 5.74678076 +1 0.25650486 +1 -4.55753667 +1
F 4.60194121 +1 -0.24666126 +1 -4.12581873 +1
F 6.71188015 +1 -0.40743675 +1 -3.93573588 +1
F 5.86995535 +1 -0.01320985 +1 -5.84625645 +1
Sb -2.50422088 +1 4.16544994 +1 -5.66758582 +1
O -4.60907912 +1 4.37177189 +1 -5.46393892 +1
O -2.80750409 +1 2.05551963 +1 -5.53331024 +1
O -2.74624266 +1 3.97685767 +1 -3.75249054 +1
C -5.50580730 +1 4.15208391 +1 -4.60683660 +1
C -6.93711870 +1 4.44017327 +1 -5.12743756 +1
F -2.37721106 +1 6.07980089 +1 -5.52399001 +1
F -0.63922150 +1 3.99474469 +1 -6.04910827 +1
F -3.13946401 +1 3.94113347 +1 -7.47068793 +1
F -7.15024775 +1 3.84131244 +1 -6.28740387 +1
F -7.10584180 +1 5.73920670 +1 -5.33496237 +1
F -7.88416889 +1 4.06626745 +1 -4.28320441 +1
O -5.34827115 +1 3.73341974 +1 -3.43088525 +1
Sb -3.66665253 +1 3.25379583 +1 -2.20537009 +1
O -3.38109643 +1 1.53140656 +1 -3.41470509 +1
C -3.11287691 +1 1.25250363 +1 -4.61395905 +1
F -2.00124774 +1 2.86635798 +1 -1.32278523 +1
F -4.05173089 +1 4.68616428 +1 -1.00075950 +1
F -4.86338459 +1 1.95810332 +1 -1.43577218 +1
C -3.19732328 +1 -0.26321403 +1 -4.92755666 +1
F -4.35175749 +1 -0.76786888 +1 -4.52401765 +1
F -2.24675525 +1 -0.92825682 +1 -4.28470940 +1
F -3.04708939 +1 -0.52842495 +1 -6.21434869 +1
Tv -3.33973278 +1 -1.26161718 +1 7.77149765 +1
Tv 9.63574258 +1 7.84819578 +1 5.37970997 +1
Tv 8.21037315 +1 -6.83055751 +1 -4.57036227 +1