SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:42:19 2021
No. of days remaining = 365
Empirical Formula: C4 H4 O12 Sb4 S4 F32 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Trifluoromethylsulfonic acid-O)-pentafluoro-antimony (SOVWEF)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2370.45115 KCAL/MOL = -9917.96759 KJ/MOL
H.o.F. per unit cell = -592.61279 KCAL, for 4 unit cells, unit cell = C1 H1 O3 Sb1 S1 F8
TOTAL ENERGY = -20202.27820 EV
ELECTRONIC ENERGY = -52618680.48464 EV
CORE-CORE REPULSION = 52598478.20643 EV
VOLUME OF UNIT CELL = 769.330 CUBIC ANGSTROMS
DENSITY = 3.167 GRAMS/CC
A = 10.829 ANGSTROMS
B = 9.378 ANGSTROMS
C = 7.883 ANGSTROMS
ALPHA = 90.943 DEGREES
BETA = 105.976 DEGREES
GAMMA = 88.469 DEGREES
GRADIENT NORM = 4.92522 = 0.63584 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 10.724517 EV
HOMO LUMO ENERGIES (EV) = -10.725 -0.927
MOLECULAR WEIGHT = 1467.2572
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.18 GPa
Tv( 62) Pressure: 0.15 GPa
Tv( 63) Pressure: -0.07 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 4 MINUTES AND 32.477 SECONDS
COMPUTATION TIME = 4 MINUTES AND 30.432 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Trifluoromethylsulfonic acid-O)-pentafluoro-antimony (SOVWEF)
Sb -0.06123924 +1 -0.08381707 +1 -0.02447755 +1
S 3.46332063 +1 0.25147917 +1 0.02678596 +1
F 0.33124065 +1 1.75964618 +1 0.35220069 +1
F 0.18235041 +1 -0.83077537 +1 1.73872585 +1
F -1.87683793 +1 0.47324869 +1 0.28461332 +1
F -0.35688857 +1 -1.94726003 +1 -0.44618019 +1
F 0.03904452 +1 0.08832415 +1 -1.93873152 +1
F 3.57385986 +1 -2.36813752 +1 0.65509242 +1
F 5.47110481 +1 -1.39524704 +1 0.57551701 +1
F 4.18547656 +1 -1.09025388 +1 2.21393913 +1
O 3.62042220 +1 1.23493751 +1 1.23415760 +1
O 1.97570250 +1 -0.10298352 +1 -0.03648311 +1
O 4.08743272 +1 0.58176415 +1 -1.19088209 +1
C 4.19414388 +1 -1.22121417 +1 0.89335336 +1
H 3.72069050 +1 2.23049641 +1 1.24624786 +1
Sb 3.45542792 +1 -1.80311353 +1 -7.20242018 +1
S 0.97706466 +1 -0.34959677 +1 -5.15328444 +1
F 4.36480504 +1 -1.71869059 +1 -5.51371241 +1
F 4.02429273 +1 -0.03063487 +1 -7.68846176 +1
F 5.02740362 +1 -2.72857971 +1 -7.81357175 +1
F 2.48112321 +1 -1.68778631 +1 -8.86311077 +1
F 2.39659631 +1 -3.36173920 +1 -6.81794334 +1
F 0.06353716 +1 1.46681191 +1 -6.96481781 +1
F -0.00952653 +1 2.10977306 +1 -4.93955978 +1
F 1.84706983 +1 1.99414960 +1 -5.95639111 +1
O 1.81919565 +1 0.17504573 +1 -3.93440209 +1
O 2.00325442 +1 -0.91588903 +1 -6.12319956 +1
O -0.09829955 +1 -1.24307084 +1 -4.89869275 +1
C 0.68390612 +1 1.37560011 +1 -5.79991163 +1
H 2.06840932 +1 -0.34038572 +1 -3.12982304 +1
Sb 1.92051615 +1 -4.16896994 +1 -2.06038657 +1
S -1.60532683 +1 -4.45331561 +1 -2.06986794 +1
F 1.49418185 +1 -6.00681880 +1 -2.43070197 +1
F 1.68994266 +1 -3.45966130 +1 -3.84070795 +1
F 3.73584531 +1 -4.73355156 +1 -2.35983787 +1
F 2.20702766 +1 -2.29926692 +1 -1.66001140 +1
F 1.85624621 +1 -4.34063885 +1 -0.14546326 +1
F -1.71931308 +1 -1.84086661 +1 -2.74875802 +1
F -3.61724238 +1 -2.81092065 +1 -2.64161784 +1
F -2.34292473 +1 -3.14794819 +1 -4.27720449 +1
O -1.78907520 +1 -5.43915476 +1 -3.27233802 +1
O -0.11199754 +1 -4.11846924 +1 -2.03228248 +1
O -2.20881347 +1 -4.77982802 +1 -0.84062518 +1
C -2.34104464 +1 -2.99208489 +1 -2.95910626 +1
H -1.82951933 +1 -6.43946213 +1 -3.28229568 +1
Sb 2.76037794 +1 4.00729048 +1 -2.40542581 +1
S 5.21945055 +1 2.49917789 +1 -4.43951720 +1
F 1.84806348 +1 3.86597222 +1 -4.08772697 +1
F 2.21485730 +1 2.24849874 +1 -1.84680441 +1
F 1.17707623 +1 4.91026970 +1 -1.79074017 +1
F 3.76304303 +1 3.95924232 +1 -0.75920995 +1
F 3.79390388 +1 5.56107015 +1 -2.86864786 +1
F 6.12903729 +1 0.70678208 +1 -2.61074252 +1
F 6.26943350 +1 0.07059651 +1 -4.63591837 +1
F 4.38656166 +1 0.12750430 +1 -3.66910213 +1
O 4.38094017 +1 1.97551634 +1 -5.66025008 +1
O 4.20510089 +1 3.07894742 +1 -3.46712818 +1
O 6.29893646 +1 3.38146324 +1 -4.71617072 +1
C 5.53440252 +1 0.78131123 +1 -3.78977381 +1
H 4.17435562 +1 2.48398655 +1 -6.48313614 +1
Tv -4.27286023 +1 -6.36099056 +1 7.65222928 +1
Tv 3.97792941 +1 5.08471470 +1 6.80251266 +1
Tv 6.95861406 +1 -3.20722149 +1 -1.85075578 +1