SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:39:11 2021
No. of days remaining = 364
Empirical Formula: C28 H32 O24 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
XXI form 3 Gallic acid monohydrate
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1240.12002 KCAL/MOL = -5188.66215 KJ/MOL
H.o.F. per unit cell = -310.03000 KCAL, for 4 unit cells, unit cell = C7 H8 O6
TOTAL ENERGY = -10962.69502 EV
ELECTRONIC ENERGY = -31082013.17826 EV
CORE-CORE REPULSION = 31071050.48324 EV
VOLUME OF UNIT CELL = 732.559 CUBIC ANGSTROMS
DENSITY = 1.706 GRAMS/CC
A = 15.157 ANGSTROMS
B = 7.344 ANGSTROMS
C = 6.988 ANGSTROMS
ALPHA = 105.706 DEGREES
BETA = 94.628 DEGREES
GAMMA = 99.319 DEGREES
GRADIENT NORM = 18.18460 = 1.98410 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.146929 EV
HOMO LUMO ENERGIES (EV) = -9.147 -1.334
MOLECULAR WEIGHT = 752.5464
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.13 GPa
Tv( 86) Pressure: 0.05 GPa
Tv( 87) Pressure: 0.07 GPa
SCF CALCULATIONS = 71
WALL-CLOCK TIME = 9 MINUTES AND 53.926 SECONDS
COMPUTATION TIME = 9 MINUTES AND 43.111 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
XXI form 3 Gallic acid monohydrate
C 0.09356821 +1 0.03303170 +1 -0.06197216 +1
C 2.58403552 +1 -0.02735336 +1 -0.11306675 +1
C 1.39665790 +1 0.71359233 +1 -0.08717921 +1
C 3.83279510 +1 2.06825238 +1 -0.20165096 +1
C 1.40690892 +1 2.10896011 +1 -0.10952129 +1
C 3.79449280 +1 0.65742715 +1 -0.17050442 +1
C 2.62689118 +1 2.78150397 +1 -0.16999463 +1
O 0.17215980 +1 -1.27249513 +1 0.15634131 +1
O -1.00113283 +1 0.56665468 +1 -0.23326845 +1
O 2.72700556 +1 4.13188296 +1 -0.19188374 +1
H 1.86570986 +1 4.58392976 +1 -0.43938160 +1
O 4.98863260 +1 2.76573433 +1 -0.26207735 +1
O 5.01667943 +1 0.10081398 +1 -0.25313058 +1
H -0.73071418 +1 -1.76841346 +1 0.13820997 +1
H 2.56210139 +1 -1.11937346 +1 -0.10095021 +1
H 5.77801095 +1 2.14281998 +1 -0.33680200 +1
H 5.08816948 +1 -0.87411378 +1 -0.04681374 +1
H 0.47739126 +1 2.68165314 +1 -0.07747198 +1
C 0.16662587 +1 -1.46682965 +1 3.22782043 +1
C -2.32276559 +1 -1.41213931 +1 3.26906393 +1
C -1.13148989 +1 -2.14778172 +1 3.26023271 +1
C -3.56988645 +1 -3.50174472 +1 3.39104824 +1
C -1.13611218 +1 -3.54448263 +1 3.31826751 +1
C -3.53607176 +1 -2.09401000 +1 3.33993806 +1
C -2.35425149 +1 -4.21149931 +1 3.39101490 +1
O 0.09158912 +1 -0.16099650 +1 2.98741314 +1
O 1.26473716 +1 -1.98980433 +1 3.41189802 +1
O -2.48017437 +1 -5.54927044 +1 3.46606578 +1
H -1.63648804 +1 -6.03214341 +1 3.81663130 +1
O -4.67675894 +1 -4.25003571 +1 3.42330167 +1
O -4.75468764 +1 -1.52854948 +1 3.42243500 +1
H 0.99096791 +1 0.33074709 +1 3.00753286 +1
H -2.30296862 +1 -0.32145804 +1 3.23429442 +1
H -5.53547154 +1 -3.73031599 +1 3.60049395 +1
H -4.80951104 +1 -0.55501456 +1 3.22041207 +1
H -0.20804988 +1 -4.12103060 +1 3.31121037 +1
C 3.51600771 +1 0.62112987 +1 3.20300889 +1
C 4.81630594 +1 1.29677412 +1 3.17844115 +1
C 6.01580400 +1 0.57586863 +1 3.14623146 +1
C 7.24564041 +1 2.68310129 +1 3.08491757 +1
C 6.02073370 +1 3.37711743 +1 3.12558078 +1
C 4.80989821 +1 2.69198268 +1 3.17286390 +1
C 7.22243807 +1 1.27268277 +1 3.09194198 +1
O 3.58816105 +1 -0.68480944 +1 3.43072966 +1
O 2.41915215 +1 1.15539034 +1 3.03785734 +1
O 8.43660054 +1 0.69213098 +1 2.97738311 +1
O 8.34463834 +1 3.44735083 +1 3.04926861 +1
O 6.09823157 +1 4.72254510 +1 3.14022119 +1
H 2.68382172 +1 -1.17539150 +1 3.42604825 +1
H 6.00630064 +1 -0.51562198 +1 3.15439721 +1
H 8.47235760 +1 -0.27633833 +1 3.21237279 +1
H 9.20151398 +1 2.94993576 +1 2.81750713 +1
H 3.87565335 +1 3.25826701 +1 3.21753767 +1
H 5.31044339 +1 5.14228752 +1 2.65556983 +1
C 3.42538145 +1 -5.06318939 +1 0.50680684 +1
C 2.12735544 +1 -5.74272696 +1 0.52956964 +1
C 0.92599246 +1 -5.02341168 +1 0.52859092 +1
C -0.29719298 +1 -7.13449626 +1 0.63175280 +1
C 0.92783646 +1 -7.82267688 +1 0.65145708 +1
C 2.13707357 +1 -7.13646967 +1 0.57886290 +1
C -0.27783026 +1 -5.72326862 +1 0.57656627 +1
O 3.34776417 +1 -3.75142646 +1 0.30737767 +1
O 4.52490583 +1 -5.59712231 +1 0.65027675 +1
O -1.49892721 +1 -5.15341662 +1 0.62726332 +1
O -1.41447210 +1 -7.87920838 +1 0.66525363 +1
O 0.86603097 +1 -9.17153279 +1 0.77210257 +1
H 4.24716309 +1 -3.26142749 +1 0.30951426 +1
H 0.93181776 +1 -3.93250819 +1 0.50302815 +1
H -1.52674350 +1 -4.17466350 +1 0.43882258 +1
H -2.26546165 +1 -7.34513916 +1 0.84417066 +1
H 3.07235558 +1 -7.70226134 +1 0.55703341 +1
H 1.74117959 +1 -9.55908600 +1 1.12591631 +1
O 4.00448543 +1 5.54764236 +1 1.70290828 +1
H 4.34089526 +1 6.23596719 +1 1.09287600 +1
H 3.68018372 +1 4.83582430 +1 1.12365808 +1
O 3.00234135 +1 -9.97391953 +1 2.06924078 +1
H 2.66367126 +1 -10.68143742 +1 2.64593954 +1
H 3.33375601 +1 -9.28178583 +1 2.68575158 +1
O -0.74407362 +1 -9.17389801 +1 2.92505735 +1
H -1.42422857 +1 -8.90670653 +1 2.27235005 +1
H -0.00890810 +1 -9.33606106 +1 2.28005987 +1
O -0.50573125 +1 -6.92736830 +1 4.37679498 +1
H -0.65595470 +1 -6.97775171 +1 5.34617120 +1
H -0.62386305 +1 -7.81936847 +1 3.99569436 +1
Tv 8.42251643 +1 12.04231734 +1 -3.71163271 +1
Tv -6.67808899 +1 3.00908170 +1 -0.53457318 +1
Tv 1.06784528 +1 -3.32246058 +1 -6.05405680 +1