SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:10:50 2021
No. of days remaining = 364
Empirical Formula: O24 Bi16 = 40 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth oxide (Bi2O3) (ICSD 2374)
h=-137.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1086.70888 KCAL/MOL = -4546.78995 KJ/MOL
H.o.F. per unit cell = -135.83861 KCAL, for 8 unit cells, unit cell = O3 Bi2
TOTAL ENERGY = -9022.77330 EV
ELECTRONIC ENERGY = -27689075.65958 EV
CORE-CORE REPULSION = 27680052.88628 EV
VOLUME OF UNIT CELL = 313.529 CUBIC ANGSTROMS
DENSITY = 9.871 GRAMS/CC
A = 7.366 ANGSTROMS
B = 7.263 ANGSTROMS
C = 6.866 ANGSTROMS
ALPHA = 91.064 DEGREES
BETA = 121.210 DEGREES
GAMMA = 86.402 DEGREES
VOLUME OF CLUSTER = 627.05724 ANGSTROMS**3 = 377.622 CM**3/MOLE
GRADIENT NORM = 3.54626 = 0.56071 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 4.088647 EV
HOMO LUMO ENERGIES (EV) = -4.089 0.177
MOLECULAR WEIGHT = 3727.6720
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.06 GPa
Tv( 42) Pressure: 0.02 GPa
Tv( 43) Pressure: 0.11 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 6 MINUTES AND 49.340 SECONDS
COMPUTATION TIME = 6 MINUTES AND 43.771 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth oxide (Bi2O3) (ICSD 2374)
h=-137.2 hr=crc
Bi 0.32275199 +1 -0.03890018 +1 -0.54243639 +1
Bi 1.62728010 +1 8.06271626 +1 -1.32142221 +1
Bi -3.86879724 +1 1.95532209 +1 -1.33601580 +1
Bi -0.59152790 +1 3.46043597 +1 -0.85991221 +1
Bi -1.97613340 +1 1.29663643 +1 2.11961061 +1
Bi 1.40547806 +1 2.66280312 +1 2.30862887 +1
Bi -0.91655080 +1 -2.21968794 +1 2.48908549 +1
Bi 2.46473199 +1 -0.81996584 +1 2.65301311 +1
O -0.15006726 +1 1.86646028 +1 0.72921386 +1
O -3.76994731 +1 0.76055052 +1 3.46466110 +1
O -2.82984369 +1 -2.74064851 +1 3.84356335 +1
O 0.91027778 +1 -1.60544788 +1 1.04845395 +1
O -1.01507604 +1 -0.98670987 +1 -2.09161907 +1
O 3.49889023 +1 1.45967345 +1 2.51406873 +1
O -3.40153034 +1 2.55732869 +1 0.82042976 +1
O 1.12967122 +1 3.77935264 +1 -2.24702774 +1
O -1.46682678 +1 1.69258305 +1 -1.82960276 +1
O 2.00115824 +1 4.63894146 +1 1.13397898 +1
O -2.26264663 +1 -0.80114462 +1 1.13805471 +1
O -0.08659146 +1 7.27687662 +1 -2.66364268 +1
Bi 1.03281699 +1 -2.82944973 +1 5.68907831 +1
Bi 2.28842415 +1 5.32350511 +1 5.02575314 +1
Bi -3.31504432 +1 -0.83289093 +1 5.01585739 +1
Bi 0.00923215 +1 0.65764686 +1 5.37715848 +1
Bi -1.40768861 +1 -1.49612379 +1 8.22973903 +1
Bi 1.97830003 +1 -0.24293721 +1 8.48848924 +1
Bi -0.37903750 +1 -5.03327786 +1 8.60676131 +1
Bi 2.98617568 +1 -3.74247035 +1 8.86475100 +1
O 0.41454114 +1 -0.97224230 +1 6.94307728 +1
O -3.12252548 +1 -2.07660820 +1 9.65456380 +1
O -2.17769709 +1 -5.63149069 +1 10.01278107 +1
O 1.43798739 +1 -4.45092642 +1 7.29152868 +1
O -0.32268848 +1 -3.83612811 +1 4.06350806 +1
O 2.72544380 +1 -2.08103308 +1 7.29235712 +1
O -1.95711390 +1 0.03992324 +1 6.64155749 +1
O 1.59659234 +1 0.97614026 +1 3.80395742 +1
O -0.78675375 +1 -1.24434457 +1 4.49292856 +1
O 1.71270482 +1 1.38277821 +1 6.85855712 +1
O -0.90822232 +1 -3.37005734 +1 7.07985892 +1
O 0.69988108 +1 4.55210546 +1 3.41103715 +1
Tv -2.19350557 +1 6.98335189 +1 -0.82453236 +1
Tv 6.74957664 +1 2.65012095 +1 0.41704225 +1
Tv 1.18023846 +1 -5.66463196 +1 12.45410683 +1