SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:32:08 2021
No. of days remaining = 364
Empirical Formula: O36 B24 = 60 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron oxide (B2O3) (ICSD 16021)
h=-304.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3803.20448 KCAL/MOL = -15912.60754 KJ/MOL
H.o.F. per unit cell = -316.93371 KCAL, for 12 unit cells, unit cell = O3 B2
TOTAL ENERGY = -12085.88845 EV
ELECTRONIC ENERGY = -57381901.11915 EV
CORE-CORE REPULSION = 57369815.23070 EV
VOLUME OF UNIT CELL = 119.593 CUBIC ANGSTROMS
DENSITY = 2.900 GRAMS/CC
A = 7.709 ANGSTROMS
B = 4.287 ANGSTROMS
C = 4.206 ANGSTROMS
ALPHA = 120.554 DEGREES
BETA = 91.711 DEGREES
GAMMA = 90.765 DEGREES
VOLUME OF CLUSTER = 478.37011 ANGSTROMS**3 = 288.081 CM**3/MOLE
GRADIENT NORM = 4.92215 = 0.63545 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 6.996662 EV
HOMO LUMO ENERGIES (EV) = -6.997 3.044
MOLECULAR WEIGHT = 835.4184
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.07 GPa
Tv( 62) Pressure: 0.01 GPa
Tv( 63) Pressure: -0.12 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 3 MINUTES AND 30.100 SECONDS
COMPUTATION TIME = 3 MINUTES AND 28.337 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron oxide (B2O3) (ICSD 16021)
h=-304.4 hr=crc
O 0.06592113 +1 -0.08323261 +1 -0.17426538 +1
O 0.81979337 +1 3.73399628 +1 1.47679813 +1
O -3.60314583 +1 -0.56399012 +1 2.29976594 +1
O 0.31298367 +1 1.20730589 +1 1.91989469 +1
O 2.61514818 +1 1.95758848 +1 1.66116382 +1
O -2.04417636 +1 -2.25503363 +1 3.20132551 +1
O -1.23658009 +1 -0.66823621 +1 1.68021937 +1
O 1.08279108 +1 2.08174510 +1 -0.19159853 +1
O -4.82722841 +1 1.33835014 +1 1.63198143 +1
B -0.33372006 +1 0.14832928 +1 1.12073017 +1
B 1.20271500 +1 2.30284881 +1 1.20495081 +1
B -3.89540813 +1 0.35184893 +1 1.14597815 +1
B 1.21204678 +1 0.71986507 +1 -0.64734015 +1
B 1.71843963 +1 4.55216316 +1 2.39854336 +1
B -2.24751094 +1 -1.13572513 +1 2.43272272 +1
O -1.58094077 +1 3.60236273 +1 1.30320236 +1
O -0.81202285 +1 7.41242152 +1 2.95586783 +1
O -5.23896476 +1 3.11647856 +1 3.77661275 +1
O -1.32913089 +1 4.88808896 +1 3.39895898 +1
O 0.97623049 +1 5.63101496 +1 3.14260182 +1
O -3.67772842 +1 1.42997710 +1 4.68811918 +1
O -2.87369156 +1 3.01045567 +1 3.16257904 +1
O -0.55150332 +1 5.76121271 +1 1.28967832 +1
O -6.45396035 +1 5.02254070 +1 3.10995116 +1
B -1.97746852 +1 3.83140600 +1 2.59946534 +1
B -0.43417368 +1 5.97976846 +1 2.68698795 +1
B -5.52742093 +1 4.03107303 +1 2.62035300 +1
B -0.43080406 +1 4.39994474 +1 0.83092910 +1
B 0.08847552 +1 8.23137552 +1 3.87292908 +1
B -3.88264593 +1 2.54921435 +1 3.92027771 +1
O 1.06748208 +1 -0.51006930 +1 -4.23874088 +1
O 1.82006102 +1 3.31289530 +1 -2.59901942 +1
O -2.61569732 +1 -0.99190394 +1 -1.76871497 +1
O 1.31238783 +1 0.78512462 +1 -2.14493402 +1
O 3.61378910 +1 1.53949738 +1 -2.41327051 +1
O -1.05404865 +1 -2.67963718 +1 -0.87413178 +1
O -0.24309908 +1 -1.08740612 +1 -2.38981829 +1
O 2.07891938 +1 1.65849689 +1 -4.26292333 +1
O -3.83715917 +1 0.91403290 +1 -2.43779785 +1
B 0.66711347 +1 -0.27495634 +1 -2.94455447 +1
B 2.20074825 +1 1.88097682 +1 -2.86691113 +1
B -2.90448666 +1 -0.07330369 +1 -2.92002523 +1
B 2.20832825 +1 0.29570999 +1 -4.71602000 +1
B 2.71396829 +1 4.13023838 +1 -1.67238528 +1
B -1.25603916 +1 -1.55830195 +1 -1.64091396 +1
O -0.58096380 +1 3.17711004 +1 -2.76190789 +1
O 0.18891592 +1 6.99240269 +1 -1.12164248 +1
O -4.25147830 +1 2.68903377 +1 -0.29212754 +1
O -0.33186738 +1 4.46776845 +1 -0.66645865 +1
O 1.97350249 +1 5.21143930 +1 -0.93125672 +1
O -2.68858368 +1 1.00411268 +1 0.61025884 +1
O -1.88001877 +1 2.59156138 +1 -0.90743817 +1
O 0.44610812 +1 5.33795507 +1 -2.78233730 +1
O -5.46471789 +1 4.59785436 +1 -0.96058349 +1
B -0.97807472 +1 3.40972469 +1 -1.46647015 +1
B 0.56338883 +1 5.55844406 +1 -1.38555996 +1
B -4.53736360 +1 3.60559913 +1 -1.44626713 +1
B 0.56584309 +1 3.97539825 +1 -3.23739928 +1
B 1.08419878 +1 7.81007912 +1 -0.19846935 +1
B -2.89185803 +1 2.12533923 +1 -0.15494134 +1
Tv 7.13294312 +1 2.35665366 +1 1.73178626 +1
Tv -3.26967358 +1 7.35880057 +1 2.94358268 +1
Tv 1.98326203 +1 -0.84883613 +1 -8.13156099 +1