SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:52:00 2021
No. of days remaining = 364
Empirical Formula: C26 H30 N6 O16 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
m-Amino benzoic acid (ZIKREQ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -827.63495 KCAL/MOL = -3462.82462 KJ/MOL
H.o.F. per unit cell = -413.81747 KCAL, for 2 unit cells, unit cell = C13 H15 N3 O8
TOTAL ENERGY = -9444.77937 EV
ELECTRONIC ENERGY = -33453463.88714 EV
CORE-CORE REPULSION = 33444019.10777 EV
VOLUME OF UNIT CELL = 695.582 CUBIC ANGSTROMS
DENSITY = 1.629 GRAMS/CC
A = 9.924 ANGSTROMS
B = 9.501 ANGSTROMS
C = 7.484 ANGSTROMS
ALPHA = 98.307 DEGREES
BETA = 88.253 DEGREES
GAMMA = 85.690 DEGREES
GRADIENT NORM = 7.54408 = 0.85420 PER ATOM
NO. OF FILLED LEVELS = 130
IONIZATION POTENTIAL = 10.542833 EV
HOMO LUMO ENERGIES (EV) = -10.543 -1.696
MOLECULAR WEIGHT = 682.5536
Pressure required to constrain translation vectors
Tv( 79) Pressure: 0.36 GPa
Tv( 80) Pressure: 0.10 GPa
Tv( 81) Pressure: 0.02 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 4 MINUTES AND 54.126 SECONDS
COMPUTATION TIME = 4 MINUTES AND 51.631 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
m-Amino benzoic acid (ZIKREQ)
N -0.03719142 +1 0.05524383 +1 0.15062299 +1
C -4.06840111 +1 -0.70546861 +1 -1.75672538 +1
C -4.43752933 +1 0.64619371 +1 -1.87913051 +1
N -4.31845163 +1 1.47373136 +1 -0.81395968 +1
C -3.91168152 +1 0.98813843 +1 0.36154794 +1
C -3.58225308 +1 -0.38168337 +1 0.49201073 +1
C -4.04336942 +1 -1.78751477 +1 -2.80786627 +1
O -4.15701246 +1 -1.46929968 +1 -4.05972125 +1
O -3.90955919 +1 -2.96406858 +1 -2.49070323 +1
C -4.99552832 +1 1.38408103 +1 -3.08904421 +1
O -5.60991295 +1 2.43193142 +1 -2.91346022 +1
O -4.81098222 +1 0.89003690 +1 -4.25262081 +1
H -3.84332577 +1 1.70122826 +1 1.20324281 +1
H -3.26470253 +1 -0.83299532 +1 1.44514724 +1
H -4.42153006 +1 -0.35241823 +1 -4.25212864 +1
N -3.64599711 +1 -1.19206011 +1 -0.56550641 +1
N -0.71102952 +1 2.72254181 +1 -0.05252199 +1
C -0.30132471 +1 2.21409711 +1 1.13446038 +1
C 0.06873615 +1 0.86090869 +1 1.23412470 +1
C -0.42780182 +1 0.56331423 +1 -1.02038657 +1
C -0.75989091 +1 1.93467900 +1 -1.12708451 +1
C -0.34476113 +1 3.28239311 +1 2.19987631 +1
O -0.17314291 +1 2.96656156 +1 3.44409452 +1
O -0.57820949 +1 4.44890482 +1 1.90252563 +1
C 0.60761220 +1 0.09562479 +1 2.43606867 +1
O 1.13574405 +1 -0.99827576 +1 2.26122632 +1
O 0.49597315 +1 0.61121076 +1 3.59881728 +1
H -0.48112628 +1 -0.13359872 +1 -1.87613560 +1
H -1.07016059 +1 2.40571437 +1 -2.07288566 +1
H 0.12442634 +1 1.85209850 +1 3.62120697 +1
C -8.24916224 +1 -2.58772707 +1 -4.70183602 +1
C -7.32025685 +1 -3.61480714 +1 -4.51973532 +1
C -7.31288258 +1 -4.67092276 +1 -5.42780220 +1
N -6.23456443 +1 -5.66948882 +1 -5.33971587 +1
C -8.24938839 +1 -4.75650682 +1 -6.46095056 +1
C -9.18477312 +1 -3.73631273 +1 -6.61217730 +1
C -9.16383586 +1 -2.63492592 +1 -5.75695813 +1
O -8.87062740 +1 -0.39027139 +1 -3.95614514 +1
O -7.43806707 +1 -1.58930210 +1 -2.75005716 +1
C -8.24738096 +1 -1.42999569 +1 -3.79531504 +1
H -6.60850304 +1 -3.58409494 +1 -3.68097383 +1
H -6.54377909 +1 -6.61521969 +1 -5.64600200 +1
H -5.83468322 +1 -5.73312014 +1 -4.36980487 +1
H -5.44251263 +1 -5.35759206 +1 -5.97934611 +1
H -8.24637296 +1 -5.60523420 +1 -7.15803531 +1
H -9.93312327 +1 -3.79804409 +1 -7.41029729 +1
H -9.85584765 +1 -1.80215051 +1 -5.91705736 +1
H -7.39115006 +1 -0.79415386 +1 -2.10288749 +1
C -7.96920861 +1 2.62347863 +1 -0.25209612 +1
C -8.93949671 +1 3.61860069 +1 -0.38290167 +1
C -8.97279386 +1 4.64173669 +1 0.56210616 +1
N -10.08156729 +1 5.60877899 +1 0.51682275 +1
C -8.02403712 +1 4.72548987 +1 1.58393502 +1
C -7.04750557 +1 3.73786848 +1 1.68397238 +1
C -7.03865668 +1 2.66912381 +1 0.78915767 +1
O -7.31238894 +1 0.45507479 +1 -1.03440307 +1
O -8.74686545 +1 1.65598025 +1 -2.23849250 +1
C -7.94627480 +1 1.48944953 +1 -1.18763552 +1
H -9.66209498 +1 3.58671417 +1 -1.21212196 +1
H -9.78093377 +1 6.56818961 +1 0.78705817 +1
H -10.53452237 +1 5.63531598 +1 -0.43273677 +1
H -10.82789954 +1 5.30391971 +1 1.20946086 +1
H -8.04469128 +1 5.54809153 +1 2.31112637 +1
H -6.28877592 +1 3.80036741 +1 2.47225364 +1
H -6.31288088 +1 1.85876753 +1 0.90758260 +1
H -8.78451450 +1 0.86708664 +1 -2.89204842 +1
O -1.55367847 +1 -3.68100001 +1 2.52721258 +1
H -1.53021663 +1 -2.91787081 +1 3.13421727 +1
H -0.99105828 +1 -4.34872082 +1 2.95621609 +1
O -2.42689417 +1 -3.96296261 +1 -0.46987210 +1
H -2.41432129 +1 -4.73366275 +1 -1.06409677 +1
H -2.98123854 +1 -3.31226924 +1 -0.93275315 +1
O -5.71326034 +1 -5.45139597 +1 -2.58451967 +1
H -5.55362315 +1 -6.03762267 +1 -1.82074825 +1
H -4.94099035 +1 -4.88029778 +1 -2.60974281 +1
O -0.61466443 +1 -3.28960861 +1 -2.46831189 +1
H -0.77034311 +1 -2.71039510 +1 -3.23430023 +1
H -1.34879625 +1 -3.90794921 +1 -2.47416078 +1
Tv 9.49688158 +1 0.51587524 +1 -2.83194702 +1
Tv -0.53257802 +1 9.11446537 +1 -2.62774670 +1
Tv 2.28435262 +1 1.03910159 +1 7.05045241 +1