SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:06:31 2021
No. of days remaining = 364
Empirical Formula: C16 H48 O8 Os2 Br4 S8 = 86 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dibromo-tetrakis(dimethyl sulfoxide-S)-osmium(ii) (SAWZAR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -628.13617 KCAL/MOL = -2628.12176 KJ/MOL
H.o.F. per unit cell = -314.06809 KCAL, for 2 unit cells, unit cell = C8 H24 O4 Os1 Br2 S4
TOTAL ENERGY = -8048.62404 EV
ELECTRONIC ENERGY = -21828337.05560 EV
CORE-CORE REPULSION = 21820288.43155 EV
VOLUME OF UNIT CELL = 890.774 CUBIC ANGSTROMS
DENSITY = 2.470 GRAMS/CC
A = 10.908 ANGSTROMS
B = 9.028 ANGSTROMS
C = 9.046 ANGSTROMS
ALPHA = 89.757 DEGREES
BETA = 89.528 DEGREES
GAMMA = 89.544 DEGREES
GRADIENT NORM = 33.02634 = 3.56132 PER ATOM
NO. OF FILLED LEVELS = 126
IONIZATION POTENTIAL = 8.129961 EV
HOMO LUMO ENERGIES (EV) = -8.130 0.646
MOLECULAR WEIGHT = 1325.0464
Pressure required to constrain translation vectors
Tv( 87) Pressure: 0.50 GPa
Tv( 88) Pressure: 0.29 GPa
Tv( 89) Pressure: -0.07 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 10 MINUTES AND 15.305 SECONDS
COMPUTATION TIME = 10 MINUTES AND 11.010 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dibromo-tetrakis(dimethyl sulfoxide-S)-osmium(ii) (SAWZAR)
Os 0.00606764 +1 0.01962207 +1 -0.00686711 +1
Br 2.86361166 +1 0.02006639 +1 -0.01330695 +1
S 0.01684762 +1 2.29706657 +1 0.08181640 +1
O 0.02372169 +1 2.79221010 +1 -1.34698834 +1
C 1.38527920 +1 3.17107054 +1 0.86403652 +1
H 1.26634539 +1 4.26630512 +1 0.77849325 +1
H 1.42508328 +1 2.97236305 +1 1.94965821 +1
H 2.36228741 +1 2.92384920 +1 0.43502690 +1
Br -2.85198973 +1 0.04810944 +1 0.00365560 +1
S -0.00564906 +1 -2.25876223 +1 -0.09499935 +1
S 0.01124305 +1 0.11245362 +1 -2.28487454 +1
S -0.00549797 +1 -0.07822880 +1 2.27099357 +1
C -1.34294472 +1 3.19570497 +1 0.85111756 +1
O -0.01028884 +1 -2.75237079 +1 1.33390720 +1
C -1.37702899 +1 -3.13822189 +1 -0.86530464 +1
C 1.34965932 +1 -3.16153023 +1 -0.86877586 +1
O 0.01125705 +1 -1.31688005 +1 -2.77765512 +1
C 1.37398405 +1 0.88842347 +1 -3.17607507 +1
C -1.36009843 +1 0.87568144 +1 -3.17116369 +1
O -0.01241817 +1 1.34924260 +1 2.76948252 +1
C -1.36646671 +1 -0.86011252 +1 3.15788574 +1
C 1.36302201 +1 -0.84691680 +1 3.15510891 +1
H -1.21158958 +1 4.28719207 +1 0.74495496 +1
H -1.38389236 +1 3.01655482 +1 1.94088190 +1
H -2.32375622 +1 2.94981642 +1 0.42932777 +1
H -1.25380882 +1 -4.23255835 +1 -0.77242202 +1
H -1.42264053 +1 -2.94870896 +1 -1.95182716 +1
H -2.35274513 +1 -2.89045456 +1 -0.43403959 +1
H 1.21728086 +1 -4.25267400 +1 -0.75573332 +1
H 1.38157849 +1 -2.98742918 +1 -1.95947837 +1
H 2.33308509 +1 -2.91248828 +1 -0.45550415 +1
H 1.24903480 +1 0.79019537 +1 -4.26936465 +1
H 1.41699357 +1 1.97644074 +1 -2.99203758 +1
H 2.35245962 +1 0.46348512 +1 -2.92807098 +1
H -1.23726359 +1 0.77378780 +1 -4.26441806 +1
H -1.41002391 +1 1.96344072 +1 -2.98934389 +1
H -2.33438097 +1 0.44260920 +1 -2.91940791 +1
H -1.24037728 +1 -0.76749806 +1 4.25172826 +1
H -1.40561775 +1 -1.94793382 +1 2.97117471 +1
H -2.34691877 +1 -0.43775263 +1 2.91332591 +1
H 1.23739737 +1 -0.75339036 +1 4.24858823 +1
H 1.40877755 +1 -1.93404999 +1 2.96504233 +1
H 2.33858758 +1 -0.41557163 +1 2.90756025 +1
Os 5.56112832 +1 3.87735095 +1 -5.18755261 +1
Br 8.42429514 +1 3.84486669 +1 -5.19437852 +1
S 5.57746912 +1 6.15570244 +1 -5.09445752 +1
O 5.58540836 +1 6.65141164 +1 -6.52323717 +1
C 6.94800414 +1 7.03469467 +1 -4.32214378 +1
H 6.82538246 +1 8.12884469 +1 -4.41460802 +1
H 6.99580046 +1 6.84419162 +1 -3.23599476 +1
H 7.92357541 +1 6.78787325 +1 -4.75430787 +1
Br 2.69140656 +1 3.87890528 +1 -5.18188811 +1
S 5.54794911 +1 1.60010265 +1 -5.27799295 +1
S 5.57316906 +1 3.97769956 +1 -7.46558630 +1
S 5.55681354 +1 3.77898876 +1 -2.90955469 +1
C 4.22015876 +1 7.05764937 +1 -4.32502023 +1
O 5.54083483 +1 1.10787812 +1 -3.84779120 +1
C 4.18019601 +1 0.72351661 +1 -6.05667257 +1
C 6.90708621 +1 0.69965348 +1 -6.04417312 +1
O 5.58013773 +1 2.54965476 +1 -7.96367804 +1
C 6.93510820 +1 4.75759345 +1 -8.35223435 +1
C 4.20419617 +1 4.74419634 +1 -8.35058459 +1
O 5.55723994 +1 5.20927963 +1 -2.41771831 +1
C 4.19346825 +1 3.00508780 +1 -2.01776756 +1
C 6.92844360 +1 3.01760052 +1 -2.02203620 +1
H 4.35059656 +1 8.14872018 +1 -4.43654520 +1
H 4.18160920 +1 6.88278533 +1 -3.23509305 +1
H 3.23894808 +1 6.80885814 +1 -4.74302271 +1
H 4.30007411 +1 -0.37124575 +1 -5.96888736 +1
H 4.13716776 +1 0.91941309 +1 -7.14238151 +1
H 3.20402791 +1 0.97017606 +1 -5.62567845 +1
H 6.77620282 +1 -0.39155179 +1 -5.93680278 +1
H 6.95157629 +1 0.87661560 +1 -7.13373096 +1
H 7.88713679 +1 0.94529816 +1 -5.62051745 +1
H 6.80873170 +1 4.66567346 +1 -9.44596679 +1
H 6.97818843 +1 5.84519936 +1 -8.16471841 +1
H 7.91411400 +1 4.33161343 +1 -8.10752917 +1
H 4.33051703 +1 4.65044712 +1 -9.44405400 +1
H 4.15408366 +1 5.83088052 +1 -8.15992102 +1
H 3.22985609 +1 4.30894732 +1 -8.10349043 +1
H 4.31860854 +1 3.10471870 +1 -0.92477418 +1
H 4.14778059 +1 1.91687996 +1 -2.20041526 +1
H 3.21586546 +1 3.43236157 +1 -2.26654436 +1
H 6.80485238 +1 3.12141852 +1 -0.92924166 +1
H 6.98089341 +1 1.92981770 +1 -2.20231410 +1
H 7.90203281 +1 3.45292942 +1 -2.27403188 +1
Tv -10.90818422 +1 0.03679502 +1 0.04189604 +1
Tv -0.03318798 +1 1.28416383 +1 8.93581524 +1
Tv -0.09961680 +1 -8.94816779 +1 1.32432937 +1