SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 04:13:16 2021 No. of days remaining = 364 Empirical Formula: O16 K8 S4 = 28 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Arcanite (K2SO4) h=-343.6 hr=crc05 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1252.30765 KCAL/MOL = -5239.65519 KJ/MOL H.o.F. per unit cell = -313.07691 KCAL, for 4 unit cells, unit cell = O4 K2 S1 TOTAL ENERGY = -5504.65085 EV ELECTRONIC ENERGY = -9108271.97449 EV CORE-CORE REPULSION = 9102767.32364 EV VOLUME OF UNIT CELL = 495.759 CUBIC ANGSTROMS DENSITY = 2.335 GRAMS/CC A = 7.713 ANGSTROMS B = 10.915 ANGSTROMS C = 5.889 ANGSTROMS ALPHA = 90.206 DEGREES BETA = 89.696 DEGREES GAMMA = 90.232 DEGREES GRADIENT NORM = 3.63489 = 0.68693 PER ATOM NO. OF FILLED LEVELS = 64 IONIZATION POTENTIAL = 9.747765 EV HOMO LUMO ENERGIES (EV) = -9.748 2.680 MOLECULAR WEIGHT = 697.0168 Pressure required to constrain translation vectors Tv( 29) Pressure: 0.11 GPa Tv( 30) Pressure: 0.10 GPa Tv( 31) Pressure: -0.06 GPa SCF CALCULATIONS = 12 WALL-CLOCK TIME = 1 MINUTE AND 16.757 SECONDS COMPUTATION TIME = 1 MINUTE AND 16.288 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Arcanite (K2SO4) h=-343.6 hr=crc05 K -0.10713686 +1 0.21883373 +1 0.05346116 +1 K 1.31023192 +1 -2.11372078 +1 -2.91288287 +1 S 3.01440801 +1 -5.26663384 +1 -2.91416984 +1 O 1.51779163 +1 -5.25869708 +1 -2.97094969 +1 O 3.56496822 +1 -3.84158358 +1 -2.87061040 +1 O 3.56897808 +1 -5.94013866 +1 -4.13708833 +1 O 3.46837716 +1 -5.98622492 +1 -1.67606085 +1 K -1.14298356 +1 5.69893061 +1 -2.90152325 +1 K -3.97281830 +1 -3.55031953 +1 0.04376397 +1 K 2.73568485 +1 1.95174604 +1 -2.94079297 +1 K 1.27943400 +1 4.27262536 +1 0.04354864 +1 K -2.56792469 +1 3.30665628 +1 0.03817910 +1 K -2.53171383 +1 -1.16143263 +1 -2.91215260 +1 S -0.44341340 +1 -3.44798108 +1 0.02974170 +1 S -0.79960707 +1 2.00090551 +1 -2.90930543 +1 O 1.05178805 +1 -3.38707683 +1 0.09656356 +1 O -0.94518899 +1 -4.89221173 +1 -0.00861896 +1 O -0.28536912 +1 0.56612424 +1 -2.81423145 +1 O -0.91624807 +1 -2.75315958 +1 -1.21423745 +1 O 2.95327691 +1 -0.55662022 +1 -1.20813035 +1 O -0.37949159 +1 2.75053718 +1 -1.67943295 +1 O -0.18394008 +1 2.62239235 +1 -4.13187012 +1 O 2.83593479 +1 -0.46065525 +1 1.25173189 +1 O -1.03222912 +1 -2.79382742 +1 1.24706864 +1 S 3.42278851 +1 0.16797844 +1 0.01952572 +1 O 2.92258972 +1 1.61128719 +1 -0.05118552 +1 O 4.91883153 +1 0.12490791 +1 0.08248498 +1 O -2.29361864 +1 2.03017946 +1 -3.02059126 +1 Tv 7.71315806 +1 0.02853339 +1 -0.00347139 +1 Tv -0.00391101 +1 -10.91493955 +1 -0.02148548 +1 Tv 0.02845007 +1 0.03279433 +1 -5.88862695 +1