SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:38:38 2021
No. of days remaining = 364
Empirical Formula: O48 Sb32 = 80 atoms
MERS=(1,1,1) Z=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(iii) trioxide (Sb4O6) (ICSD 16851)
H=-338.8 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2831.86060 KCAL/MOL = -11848.50475 KJ/MOL
H.o.F. per unit cell = -353.98257 KCAL, for 8 unit cells, unit cell = O6 Sb4
TOTAL ENERGY = -18158.32711 EV
ELECTRONIC ENERGY = -45710569.87880 EV
CORE-CORE REPULSION = 45692411.55170 EV
VOLUME OF UNIT CELL = 2060.044 CUBIC ANGSTROMS
DENSITY = 3.759 GRAMS/CC
A = 12.721 ANGSTROMS
B = 12.723 ANGSTROMS
C = 12.728 ANGSTROMS
ALPHA = 90.004 DEGREES
BETA = 90.001 DEGREES
GAMMA = 89.993 DEGREES
GRADIENT NORM = 3.96089 = 0.44284 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 8.973133 EV
HOMO LUMO ENERGIES (EV) = -8.973 0.948
MOLECULAR WEIGHT = 4663.9712
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.04 GPa
Tv( 82) Pressure: 0.02 GPa
Tv( 83) Pressure: 0.03 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 3 MINUTES AND 19.443 SECONDS
COMPUTATION TIME = 3 MINUTES AND 18.130 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(iii) trioxide (Sb4O6) (ICSD 16851)
H=-338.8 hr=dean
Sb -0.76263287 +1 -0.42599306 +1 0.29921058 +1
Sb 4.45696126 +1 -0.43896837 +1 0.30902816 +1
Sb 1.85532487 +1 4.09245060 +1 0.30173757 +1
Sb 1.85674572 +1 1.07944106 +1 -3.95750332 +1
Sb 8.96683445 +1 5.16838868 +1 -3.65239689 +1
Sb 12.73378855 +1 5.15871103 +1 -3.64494102 +1
Sb 10.85842922 +1 8.42662262 +1 -3.65280611 +1
Sb 10.85888174 +1 6.24733639 +1 -6.72563921 +1
Sb 8.22369511 +1 -0.44598489 +1 0.31458805 +1
Sb -4.52931761 +1 -0.41814787 +1 0.29092081 +1
Sb 1.85752057 +1 -1.09853835 +1 -7.03220472 +1
Sb 1.85486232 +1 6.26797700 +1 3.37937152 +1
Sb -0.01553376 +1 5.18548223 +1 -3.66975682 +1
Sb 3.75041732 +1 5.17843603 +1 -3.66311218 +1
Sb 1.87131417 +1 8.44411336 +1 -3.66872672 +1
Sb 1.87392877 +1 6.26692082 +1 -6.74394279 +1
Sb 3.74560059 +1 7.34929163 +1 0.30651990 +1
Sb -0.01998185 +1 2.16687574 +1 -7.03860571 +1
Sb -2.65282916 +1 -3.68462464 +1 0.29842459 +1
Sb 6.33307481 +1 -1.52830787 +1 3.38844432 +1
Sb 4.46245361 +1 -2.61002966 +1 -3.65713820 +1
Sb 8.22902786 +1 -2.61774729 +1 -3.65270870 +1
Sb 6.35031481 +1 0.64860465 +1 -3.65730723 +1
Sb 6.35128867 +1 -1.52920763 +1 -6.73185259 +1
Sb 3.74755925 +1 2.15955749 +1 -7.03005183 +1
Sb -0.02218837 +1 7.35706556 +1 0.29951699 +1
Sb 6.33677074 +1 -3.70427963 +1 0.31213662 +1
Sb -2.65395280 +1 -1.50818397 +1 3.37213315 +1
Sb 4.45875076 +1 2.57819062 +1 3.67501001 +1
Sb 8.22592047 +1 2.57061767 +1 3.68411145 +1
Sb 6.34854092 +1 5.83614543 +1 3.67867252 +1
Sb 6.35027167 +1 3.66032682 +1 0.60305663 +1
O 10.85838818 +1 7.86222556 +1 -5.56196256 +1
O 10.84812592 +1 4.63748740 +1 -3.27579463 +1
O 12.25167440 +1 7.05478383 +1 -3.27782309 +1
O 9.45700846 +1 5.44495169 +1 -5.56199255 +1
O 12.25193497 +1 5.43885165 +1 -5.55564173 +1
O 9.45744028 +1 7.06194288 +1 -3.28079536 +1
O -4.04588602 +1 -0.69908530 +1 2.20154184 +1
O 7.73787771 +1 -2.34015458 +1 -0.05977490 +1
O -2.65284949 +1 -3.12252945 +1 2.20797906 +1
O 1.86352530 +1 7.87778850 +1 -0.06824155 +1
O -4.04731170 +1 -2.31393239 +1 -0.07660620 +1
O 7.73277948 +1 -0.72393243 +1 2.22460208 +1
O 1.87482866 +1 7.88088922 +1 -5.57886611 +1
O 1.86608068 +1 4.65577496 +1 -3.29194435 +1
O 3.26570934 +1 7.07312469 +1 -3.29302528 +1
O 0.47433257 +1 5.46336729 +1 -5.57927340 +1
O 3.26707323 +1 5.45780387 +1 -5.57416554 +1
O 0.47008002 +1 7.08005993 +1 -3.29788314 +1
O 4.93896994 +1 -0.71920128 +1 2.22027979 +1
O -1.25263706 +1 -2.31947679 +1 -0.07377361 +1
O 6.33449036 +1 -3.14128426 +1 2.22179947 +1
O 1.86554967 +1 2.68801681 +1 -7.40598057 +1
O 4.94232909 +1 -2.33329801 +1 -0.06296728 +1
O -1.25290633 +1 -0.70424493 +1 2.20912394 +1
O 6.35123030 +1 0.08556505 +1 -5.56759500 +1
O 6.34433384 +1 -3.14002234 +1 -3.28186243 +1
O 7.74390806 +1 -0.72271520 +1 -3.28258580 +1
O 4.95166784 +1 -2.33292275 +1 -5.56660849 +1
O 7.74629317 +1 -2.33667509 +1 -5.56423476 +1
O 4.94920533 +1 -0.71572461 +1 -3.28521562 +1
O 0.46044814 +1 7.07469444 +1 2.21005603 +1
O 3.25799074 +1 0.26660414 +1 -7.40356090 +1
O 1.85562337 +1 4.65578242 +1 2.21219635 +1
O -2.64407532 +1 0.10445048 +1 -0.07801392 +1
O 0.46000814 +1 5.46208376 +1 -0.07422926 +1
O 3.25937498 +1 1.88313378 +1 -5.11912321 +1
O 6.34688718 +1 5.27406718 +1 1.76881942 +1
O 6.34044413 +1 2.04958344 +1 4.05236108 +1
O 7.74382760 +1 4.46622237 +1 4.05242712 +1
O 4.94977746 +1 2.85447720 +1 1.76512375 +1
O 7.74438422 +1 2.85197992 +1 1.77223422 +1
O 4.94799227 +1 4.47146929 +1 4.04977547 +1
O 0.46343393 +1 1.88741781 +1 -5.12745637 +1
O 3.25697726 +1 5.45672609 +1 -0.06915913 +1
O 1.85772655 +1 -0.53407941 +1 -5.12316797 +1
O 6.34166056 +1 0.08312075 +1 -0.06074842 +1
O 0.46156110 +1 0.27069900 +1 -7.40689722 +1
O 3.25632740 +1 7.07189716 +1 2.21687367 +1
Tv -8.99375414 +1 -5.17822176 +1 -7.35631753 +1
Tv -8.99906531 +1 5.21386678 +1 7.32929363 +1
Tv -0.03094221 +1 -10.39001018 +1 7.35175114 +1