SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 11:40:15 2021
No. of days remaining = 365
Empirical Formula: As16 S24 = 40 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Orpiment
h=-19.8 hr=guess
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -365.57250 KCAL/MOL = -1529.55532 KJ/MOL
H.o.F. per unit cell = -45.69656 KCAL, for 8 unit cells, unit cell = As2 S3
TOTAL ENERGY = -6320.47894 EV
ELECTRONIC ENERGY = -20308356.84254 EV
CORE-CORE REPULSION = 20302036.36360 EV
VOLUME OF UNIT CELL = 426.374 CUBIC ANGSTROMS
DENSITY = 3.833 GRAMS/CC
A = 8.027 ANGSTROMS
B = 4.873 ANGSTROMS
C = 12.416 ANGSTROMS
ALPHA = 65.559 DEGREES
BETA = 104.201 DEGREES
GAMMA = 101.032 DEGREES
VOLUME OF CLUSTER = 852.74869 ANGSTROMS**3 = 513.537 CM**3/MOLE
GRADIENT NORM = 3.66971 = 0.58023 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 6.987503 EV
HOMO LUMO ENERGIES (EV) = -6.988 -2.383
MOLECULAR WEIGHT = 1968.1856
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.10 GPa
Tv( 42) Pressure: 0.00 GPa
Tv( 43) Pressure: 0.11 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1 MINUTE AND 31.023 SECONDS
COMPUTATION TIME = 1 MINUTE AND 28.672 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Orpiment
h=-19.8 hr=guess
As -0.44906597 +1 -0.34267210 +1 0.65548592 +1
As 2.82636446 +1 -3.74564851 +1 0.98434665 +1
As 3.19638655 +1 0.30389378 +1 0.55369071 +1
As -2.98466357 +1 -6.19479964 +1 -1.21224205 +1
As -2.62318531 +1 -2.15033676 +1 -1.65788694 +1
As 6.24718327 +1 -4.31636628 +1 1.14927807 +1
As 0.66106215 +1 -5.57422814 +1 -1.33389670 +1
As -6.04019268 +1 -1.57111695 +1 -1.80402191 +1
S 0.99351386 +1 -3.50608845 +1 -0.35339975 +1
S 6.48116417 +1 -6.39600004 +1 2.08190066 +1
S 4.93463728 +1 -0.00857937 +1 2.05642231 +1
S -0.75910929 +1 -2.39102224 +1 -0.36391297 +1
S 7.94219239 +1 -4.50829315 +1 -0.31639529 +1
S 2.22177036 +1 -5.76240756 +1 2.02134411 +1
S -2.10277836 +1 -0.19915902 +1 2.14973534 +1
S 3.59046571 +1 -1.85547073 +1 -0.41516715 +1
S 4.44985693 +1 -4.98631146 +1 -0.24514909 +1
S 1.49515866 +1 -0.59476095 +1 1.85618050 +1
S -1.28784571 +1 -5.31507993 +1 -2.52902131 +1
S -4.23635620 +1 -0.90269626 +1 -0.42014417 +1
As -0.36881320 +1 -0.29306835 +1 -4.21611526 +1
As 2.90566210 +1 -3.71393423 +1 -3.87841122 +1
As 3.27295931 +1 0.34496169 +1 -4.31499485 +1
As -2.90867596 +1 -6.14531486 +1 -6.07968986 +1
As -2.54609620 +1 -2.10788725 +1 -6.52317288 +1
As 6.32757392 +1 -4.26739696 +1 -3.72732856 +1
As 0.73849007 +1 -5.52383068 +1 -6.20779924 +1
As -5.95446258 +1 -1.51601119 +1 -6.67814032 +1
S 1.06652736 +1 -3.46933798 +1 -5.20478569 +1
S 6.55957712 +1 -6.34406372 +1 -2.78772730 +1
S 5.01990217 +1 0.04611650 +1 -2.81939152 +1
S -0.68049265 +1 -2.34327446 +1 -5.23031838 +1
S 8.01688020 +1 -4.46141454 +1 -5.19760446 +1
S 2.30157789 +1 -5.73334693 +1 -2.84570906 +1
S -2.02084696 +1 -0.14367235 +1 -2.71810047 +1
S 3.66596405 +1 -1.81835825 +1 -5.27447678 +1
S 4.52711226 +1 -4.94647334 +1 -5.11856276 +1
S 1.57262456 +1 -0.54885538 +1 -3.01022381 +1
S -1.21431835 +1 -5.26484719 +1 -7.39558317 +1
S -4.15578441 +1 -0.85060560 +1 -5.28787691 +1
Tv -1.16194929 +1 7.78099029 +1 1.59476976 +1
Tv 0.15333563 +1 0.09598087 +1 -9.74333828 +1
Tv 11.37289572 +1 -0.42685469 +1 -4.96331494 +1