SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:13:32 2021
No. of days remaining = 364
Empirical Formula: H32 O32 Zn16 = 80 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc hydroxide (Zn(OH)2)
h=-153.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2169.80971 KCAL/MOL = -9078.48384 KJ/MOL
H.o.F. per unit cell = -135.61311 KCAL, for 16 unit cells, unit cell = H2 O2 Zn1
TOTAL ENERGY = -10355.12193 EV
ELECTRONIC ENERGY = -27496232.51612 EV
CORE-CORE REPULSION = 27485877.39419 EV
VOLUME OF UNIT CELL = 191.033 CUBIC ANGSTROMS
DENSITY = 3.456 GRAMS/CC
A = 4.848 ANGSTROMS
B = 4.608 ANGSTROMS
C = 8.552 ANGSTROMS
ALPHA = 90.002 DEGREES
BETA = 90.051 DEGREES
GAMMA = 89.920 DEGREES
VOLUME OF CLUSTER = 764.13306 ANGSTROMS**3 = 460.171 CM**3/MOLE
GRADIENT NORM = 17.21128 = 1.92428 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.406012 EV
HOMO LUMO ENERGIES (EV) = -9.406 -4.934
MOLECULAR WEIGHT = 1590.3136
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.10 GPa
Tv( 82) Pressure: 0.20 GPa
Tv( 83) Pressure: 0.16 GPa
SCF CALCULATIONS = 326
WALL-CLOCK TIME = 1 HOUR 6 MINUTES AND 35.225 SECONDS
COMPUTATION TIME = 1 HOUR 5 MINUTES AND 16.281 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc hydroxide (Zn(OH)2)
h=-153.4 hr=crc
Zn -0.00428471 +1 0.20952508 +1 0.00913250 +1
Zn 1.63487793 +1 0.74855792 +1 -2.72808796 +1
O -3.12062002 +1 -0.65969191 +1 -1.30718818 +1
O 1.33849300 +1 -0.44736208 +1 -1.22664764 +1
O -0.10878163 +1 1.44764176 +1 -3.21202106 +1
O -0.89986904 +1 -1.23434965 +1 0.88534075 +1
O -5.96167879 +1 -1.75353164 +1 -0.31514152 +1
O -1.35783430 +1 1.24715004 +1 -0.91801528 +1
O -4.80763611 +1 0.56751163 +1 2.23430779 +1
H -2.65243210 +1 -0.85766739 +1 -2.18065472 +1
H -4.69503623 +1 -2.08071696 +1 0.62973824 +1
H -0.60370393 +1 1.35828752 +1 -2.33606163 +1
H 2.17211738 +1 -0.38962437 +1 -0.65789646 +1
H -4.15803291 +1 1.20925514 +1 1.83924861 +1
H -2.11923505 +1 0.61435464 +1 -1.01242182 +1
H -6.45577487 +1 -0.98532635 +1 0.07685711 +1
H -0.28536049 +1 -2.01142624 +1 0.98191341 +1
Zn -2.44173217 +1 -1.96638703 +1 -0.03600049 +1
Zn -4.97249221 +1 -0.96767993 +1 -1.79067927 +1
O -3.89529570 +1 -2.31016608 +1 1.20143706 +1
Zn 0.51306066 +1 5.02784766 +1 0.00093162 +1
Zn 2.15535000 +1 5.56915932 +1 -2.73507334 +1
O -2.60406063 +1 4.15816198 +1 -1.31559031 +1
O 1.85549394 +1 4.37126628 +1 -1.23418920 +1
O 0.41266452 +1 6.26522298 +1 -3.22104739 +1
O -0.37916510 +1 3.58497412 +1 0.87799720 +1
O -5.44403694 +1 3.06636219 +1 -0.32138634 +1
O -0.84061482 +1 6.06723644 +1 -0.92436522 +1
O -4.28594997 +1 5.38697212 +1 2.22731516 +1
H -2.13745478 +1 3.95968575 +1 -2.18923604 +1
H -4.17843696 +1 2.73600041 +1 0.62470349 +1
H -0.08718278 +1 6.17482831 +1 -2.34732186 +1
H 2.68726956 +1 4.42708137 +1 -0.66433716 +1
H -3.63831684 +1 6.02929355 +1 1.83242523 +1
H -1.60473945 +1 5.43616075 +1 -1.01599842 +1
H -5.94365770 +1 3.83234355 +1 0.06972551 +1
H 0.23180760 +1 2.80596526 +1 0.97661730 +1
Zn -1.92334462 +1 2.85163942 +1 -0.04434392 +1
Zn -4.45595514 +1 3.85047487 +1 -1.79799453 +1
O -3.37508013 +1 2.50742265 +1 1.19259323 +1
Zn 1.03891446 +1 0.11083575 +1 4.49608963 +1
Zn 2.67826035 +1 0.65048995 +1 1.75918817 +1
O -2.07737293 +1 -0.75937609 +1 3.18006175 +1
O 2.38190264 +1 -0.54616085 +1 3.26077524 +1
O 0.93455687 +1 1.34778323 +1 1.27545940 +1
O 0.14340554 +1 -1.33378426 +1 5.37297661 +1
O -4.91791105 +1 -1.85225673 +1 4.17329605 +1
O -0.31415049 +1 1.14834241 +1 3.57023310 +1
O -3.76445147 +1 0.46695616 +1 6.72123287 +1
H -1.60930001 +1 -0.95535530 +1 2.30629134 +1
H -3.65111592 +1 -2.17805361 +1 5.11692942 +1
H 0.43973995 +1 1.26023767 +1 2.15131247 +1
H 3.21574967 +1 -0.48756042 +1 3.82900800 +1
H -3.11582351 +1 1.10977028 +1 6.32583482 +1
H -1.07609104 +1 0.51681078 +1 3.47391348 +1
H -5.41198356 +1 -1.08242555 +1 4.56330448 +1
H 0.75834313 +1 -2.11031494 +1 5.46820609 +1
Zn -1.39842521 +1 -2.06471979 +1 4.45117460 +1
Zn -3.92936254 +1 -1.06679792 +1 2.69602948 +1
O -2.85178808 +1 -2.40987509 +1 5.68900724 +1
Zn 1.55624608 +1 4.92903460 +1 4.48789990 +1
Zn 3.19871513 +1 5.47106517 +1 1.75279127 +1
O -1.56062701 +1 4.05837880 +1 3.17179499 +1
O 2.89878615 +1 4.27160195 +1 3.25291001 +1
O 1.45586953 +1 6.16543109 +1 1.26629207 +1
O 0.66437046 +1 3.48595795 +1 5.36602663 +1
O -4.40051031 +1 2.96802711 +1 4.16734826 +1
O 0.20307571 +1 5.96837235 +1 3.56396370 +1
O -3.24309494 +1 5.28618942 +1 6.71347352 +1
H -1.09434065 +1 3.86180616 +1 2.29761223 +1
H -3.13473892 +1 2.63864031 +1 5.11187180 +1
H 0.95607352 +1 6.07692838 +1 2.14008608 +1
H 3.73091646 +1 4.32845899 +1 3.82250948 +1
H -2.59615820 +1 5.92973235 +1 6.31850890 +1
H -0.56149167 +1 5.33860830 +1 3.47043600 +1
H -4.90022922 +1 3.73527170 +1 4.55635842 +1
H 1.27584688 +1 2.70697977 +1 5.46313026 +1
Zn -0.87989940 +1 2.75333710 +1 4.44296357 +1
Zn -3.41278364 +1 3.75133269 +1 2.68891062 +1
O -2.33193764 +1 2.40779703 +1 5.68006066 +1
Tv 1.04258694 +1 9.63918116 +1 -0.01416682 +1
Tv 2.08645480 +1 -0.19958240 +1 8.97484605 +1
Tv 8.27803119 +1 -0.90592848 +1 -1.94485228 +1