SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:10:58 2021
No. of days remaining = 364
Empirical Formula: C40 H40 Os4 Cl4 P4 F24 = 116 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloro-osmocenium hexafluorophosphate (WEHLEA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1501.29219 KCAL/MOL = -6281.40651 KJ/MOL
H.o.F. per unit cell = -375.32305 KCAL, for 4 unit cells, unit cell = C10 H10 Os1 Cl1 P1 F6
TOTAL ENERGY = -19933.57147 EV
ELECTRONIC ENERGY = -56194726.40998 EV
CORE-CORE REPULSION = 56174792.83851 EV
VOLUME OF UNIT CELL = 642.310 CUBIC ANGSTROMS
DENSITY = 2.589 GRAMS/CC
A = 6.231 ANGSTROMS
B = 11.133 ANGSTROMS
C = 9.446 ANGSTROMS
ALPHA = 93.835 DEGREES
BETA = 97.707 DEGREES
GAMMA = 82.039 DEGREES
VOLUME OF CLUSTER = 1284.62041 ANGSTROMS**3 = 773.616 CM**3/MOLE
GRADIENT NORM = 11.90614 = 1.10546 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 9.928694 EV
HOMO LUMO ENERGIES (EV) = -9.929 -2.048
MOLECULAR WEIGHT = 2003.2246
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.44 GPa
Tv( 118) Pressure: 0.43 GPa
Tv( 119) Pressure: 0.22 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 10 MINUTES AND 4.160 SECONDS
COMPUTATION TIME = 9 MINUTES AND 53.126 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloro-osmocenium hexafluorophosphate (WEHLEA)
Os 0.03494852 +1 -0.19607639 +1 0.19525393 +1
Cl 3.95309218 +1 -0.23684568 +1 0.41558382 +1
C -0.80862949 +1 1.73814422 +1 -0.14316286 +1
C -0.04612436 +1 1.82187983 +1 1.04784951 +1
C 1.30706529 +1 1.35997748 +1 0.71904076 +1
C 1.41605140 +1 1.24512591 +1 -0.73706617 +1
C 0.10389457 +1 1.37476586 +1 -1.25420691 +1
C 0.97637988 +1 -1.26621484 +1 1.73221563 +1
C 1.32123737 +1 -1.92167953 +1 0.47014650 +1
C 0.10069449 +1 -2.28485491 +1 -0.16620236 +1
C -1.00009239 +1 -1.99210664 +1 0.77518612 +1
C -0.45570390 +1 -1.44341618 +1 1.96238057 +1
Os -0.23735808 +1 -7.18740085 +1 0.84405412 +1
Cl 1.76292840 +1 -6.83823705 +1 2.54119546 +1
C 0.58292528 +1 -9.14251676 +1 1.12817268 +1
C -0.19966783 +1 -9.18908463 +1 -0.05194519 +1
C -1.53950933 +1 -8.70916594 +1 0.30888849 +1
C -1.62234299 +1 -8.62378934 +1 1.76980973 +1
C -0.30509874 +1 -8.79072612 +1 2.26167594 +1
C -1.16806522 +1 -6.08937128 +1 -0.67783083 +1
C -1.50532561 +1 -5.44801395 +1 0.59425833 +1
C -0.28017624 +1 -5.10439997 +1 1.23259804 +1
C 0.81628730 +1 -5.39413862 +1 0.28413144 +1
C 0.26481297 +1 -5.91863559 +1 -0.90994633 +1
P 3.46098245 +1 -3.22562022 +1 -2.93327101 +1
F 4.67187261 +1 -2.52292213 +1 -2.21812449 +1
F 3.69559755 +1 -2.34628966 +1 -4.22617038 +1
F 2.46808986 +1 -2.11745776 +1 -2.38562686 +1
F 2.25007481 +1 -3.95060321 +1 -3.64263406 +1
F 3.22099446 +1 -4.10808657 +1 -1.64710714 +1
F 4.43433052 +1 -4.32538426 +1 -3.53681818 +1
P 2.24856514 +1 -3.83476438 +1 5.80512416 +1
F 1.13929461 +1 -4.70268496 +1 5.10740626 +1
F 2.11332428 +1 -4.69699730 +1 7.12345415 +1
F 3.37412857 +1 -4.83144511 +1 5.30616549 +1
F 3.35259840 +1 -2.94196284 +1 6.49928771 +1
F 2.38484786 +1 -2.96973971 +1 4.49365563 +1
F 1.14437613 +1 -2.84292761 +1 6.36682441 +1
H -1.82357452 +1 2.12884223 +1 -0.30565067 +1
H -0.36044619 +1 2.22253740 +1 2.02478424 +1
H 2.17557400 +1 1.50008227 +1 1.37727496 +1
H 2.34809975 +1 1.15509124 +1 -1.30391051 +1
H -0.16791820 +1 1.51110341 +1 -2.30545885 +1
H 1.69109323 +1 -1.03427526 +1 2.53897802 +1
H 2.34127101 +1 -2.17633404 +1 0.14908912 +1
H -0.00534925 +1 -2.89909685 +1 -1.07713615 +1
H -2.02173810 +1 -2.37035721 +1 0.64991998 +1
H -0.98257181 +1 -1.25377186 +1 2.91164952 +1
H 1.59484883 +1 -9.54814684 +1 1.27084113 +1
H 0.08848003 +1 -9.57367639 +1 -1.04389131 +1
H -2.42049964 +1 -8.81765677 +1 -0.33786963 +1
H -2.54345601 +1 -8.52978536 +1 2.35388516 +1
H -0.01511334 +1 -8.95789923 +1 3.30491310 +1
H -1.88734072 +1 -6.30441073 +1 -1.48519866 +1
H -2.52329830 +1 -5.19198875 +1 0.92037562 +1
H -0.16582868 +1 -4.50182800 +1 2.15068164 +1
H 1.84144855 +1 -5.02778902 +1 0.41313267 +1
H 0.78911325 +1 -6.09853392 +1 -1.86275799 +1
Os -5.91467967 +1 -0.40348783 +1 -1.57977836 +1
Cl -1.98002983 +1 -0.57341336 +1 -1.47734073 +1
C -6.70362304 +1 1.55419173 +1 -1.92012068 +1
C -5.92468421 +1 1.61599647 +1 -0.73818905 +1
C -4.58892300 +1 1.11233004 +1 -1.08295379 +1
C -4.50386763 +1 0.98751041 +1 -2.54077293 +1
C -5.81780827 +1 1.15810121 +1 -3.04118840 +1
C -4.95708832 +1 -1.49564438 +1 -0.06548695 +1
C -4.68624463 +1 -2.17422968 +1 -1.33321759 +1
C -5.94371949 +1 -2.49329609 +1 -1.91926255 +1
C -6.99696794 +1 -2.14604030 +1 -0.94057077 +1
C -6.38538437 +1 -1.61290549 +1 0.22102708 +1
Os -6.21522551 +1 -7.41067928 +1 -0.97209831 +1
Cl -4.18958998 +1 -7.09035378 +1 0.69901650 +1
C -5.39778809 +1 -9.36390764 +1 -0.69424292 +1
C -6.18041997 +1 -9.40477846 +1 -1.87529051 +1
C -7.52111039 +1 -8.93199886 +1 -1.51073750 +1
C -7.60301744 +1 -8.84982755 +1 -0.05020918 +1
C -6.28623892 +1 -9.01861733 +1 0.44137146 +1
C -7.17649807 +1 -6.30309819 +1 -2.47295058 +1
C -7.48275004 +1 -5.65987909 +1 -1.19510722 +1
C -6.24330021 +1 -5.32685072 +1 -0.57981367 +1
C -5.16721813 +1 -5.62690245 +1 -1.54807688 +1
C -5.74694914 +1 -6.14704706 +1 -2.73207535 +1
P -2.50208538 +1 -3.49056648 +1 -4.70767500 +1
F -1.38686342 +1 -2.64675064 +1 -3.98989686 +1
F -2.32555018 +1 -2.63453672 +1 -6.02577029 +1
F -3.61428094 +1 -2.47097547 +1 -4.22248728 +1
F -3.61827889 +1 -4.35475239 +1 -5.41870418 +1
F -2.68177630 +1 -4.35187372 +1 -3.39779402 +1
F -1.40979231 +1 -4.50540978 +1 -5.25027335 +1
P -3.69657917 +1 -4.11281102 +1 3.94128410 +1
F -4.82093797 +1 -4.95044480 +1 3.23043123 +1
F -3.87928607 +1 -4.95958276 +1 5.26460897 +1
F -2.59607617 +1 -5.14781655 +1 3.46222978 +1
F -2.57183965 +1 -3.25538817 +1 4.64651422 +1
F -3.50779898 +1 -3.26192723 +1 2.62566103 +1
F -4.77872706 +1 -3.08342552 +1 4.47702157 +1
H -7.71013987 +1 1.97055239 +1 -2.07362909 +1
H -6.21651486 +1 2.02183833 +1 0.24384314 +1
H -3.70980476 +1 1.22795889 +1 -0.43564260 +1
H -3.58408379 +1 0.86246089 +1 -3.12112532 +1
H -6.09989395 +1 1.29750392 +1 -4.08974983 +1
H -4.20183573 +1 -1.28877053 +1 0.71024466 +1
H -3.68885536 +1 -2.46555740 +1 -1.69143110 +1
H -6.10813565 +1 -3.11164034 +1 -2.81830727 +1
H -8.03839693 +1 -2.47957466 +1 -1.02274231 +1
H -6.86711122 +1 -1.39392824 +1 1.18753705 +1
H -4.38581872 +1 -9.77107444 +1 -0.55609605 +1
H -5.88737028 +1 -9.77838498 +1 -2.86981319 +1
H -8.40265701 +1 -9.04201280 +1 -2.15559546 +1
H -8.52276073 +1 -8.75253518 +1 0.53513607 +1
H -6.00020629 +1 -9.19001792 +1 1.48451295 +1
H -7.91292316 +1 -6.51525294 +1 -3.26462304 +1
H -8.49268403 +1 -5.39817915 +1 -0.85067100 +1
H -6.10550159 +1 -4.72606603 +1 0.33622265 +1
H -4.13664220 +1 -5.26796323 +1 -1.43938629 +1
H -5.24308880 +1 -6.33288974 +1 -3.69406533 +1
Tv -11.90590807 +1 -0.50151397 +1 -3.64930243 +1
Tv 0.12664949 +1 8.75019097 +1 -6.88137645 +1
Tv -1.26411202 +1 5.28865000 +1 7.72367358 +1