SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:51:56 2021
No. of days remaining = 364
Empirical Formula: C28 H24 N8 O12 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
3-Nitrobenzamide (JACYOB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -234.66194 KCAL/MOL = -981.82555 KJ/MOL
H.o.F. per unit cell = -58.66548 KCAL, for 4 unit cells, unit cell = C7 H6 N2 O3
TOTAL ENERGY = -8787.09865 EV
ELECTRONIC ENERGY = -29428621.92933 EV
CORE-CORE REPULSION = 29419834.83069 EV
VOLUME OF UNIT CELL = 721.455 CUBIC ANGSTROMS
DENSITY = 1.530 GRAMS/CC
A = 8.335 ANGSTROMS
B = 7.686 ANGSTROMS
C = 11.785 ANGSTROMS
ALPHA = 87.222 DEGREES
BETA = 106.912 DEGREES
GAMMA = 91.080 DEGREES
GRADIENT NORM = 5.85610 = 0.69015 PER ATOM
NO. OF FILLED LEVELS = 124
IONIZATION POTENTIAL = 10.551467 EV
HOMO LUMO ENERGIES (EV) = -10.551 -1.604
MOLECULAR WEIGHT = 664.5440
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.08 GPa
Tv( 74) Pressure: -0.13 GPa
Tv( 75) Pressure: 0.31 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 2 MINUTES AND 26.558 SECONDS
COMPUTATION TIME = 2 MINUTES AND 25.271 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
3-Nitrobenzamide (JACYOB)
C -0.10670577 +1 0.33052258 +1 0.39204607 +1
C 1.37644752 +1 0.28920966 +1 0.27641840 +1
C 2.17297928 +1 1.42911938 +1 0.24747072 +1
C 3.55630637 +1 1.27012743 +1 0.09657550 +1
C 4.15453473 +1 0.00572710 +1 0.05075805 +1
C 3.34121561 +1 -1.12039708 +1 0.11380929 +1
C 1.95976490 +1 -0.98277871 +1 0.21174647 +1
N -0.79889353 +1 1.39780658 +1 -0.10058720 +1
N 4.39433305 +1 2.43733665 +1 -0.02348257 +1
O -0.71424589 +1 -0.59368595 +1 0.92950305 +1
O 3.95715663 +1 3.52049559 +1 0.35602513 +1
O 5.50170216 +1 2.32860869 +1 -0.52641781 +1
H -1.81739401 +1 1.36936410 +1 -0.11909828 +1
H -0.35593764 +1 2.12573951 +1 -0.63012566 +1
H 1.74101669 +1 2.43618159 +1 0.34001650 +1
H 5.24504109 +1 -0.09804327 +1 -0.02945287 +1
H 3.80061582 +1 -2.11537818 +1 0.09440029 +1
H 1.31677453 +1 -1.87197694 +1 0.24308113 +1
C -1.89043486 +1 7.04024550 +1 -4.59221225 +1
C -1.03800482 +1 7.00570813 +1 -3.37571741 +1
C -0.57059919 +1 5.81067650 +1 -2.83605511 +1
C 0.17810867 +1 5.85737815 +1 -1.65539707 +1
C 0.53475337 +1 7.07258162 +1 -1.05797657 +1
C 0.09261780 +1 8.25685488 +1 -1.63775623 +1
C -0.70618215 +1 8.22760152 +1 -2.77876075 +1
N -2.66920197 +1 5.95690936 +1 -4.89019328 +1
N 0.57985185 +1 4.62140263 +1 -1.03352585 +1
O -1.89620650 +1 8.01176570 +1 -5.34369592 +1
O 0.55856370 +1 3.58543532 +1 -1.69093360 +1
O 0.89449397 +1 4.62379054 +1 0.14789506 +1
H -3.34335586 +1 6.02112566 +1 -5.65006676 +1
H -2.78795743 +1 5.19415831 +1 -4.24862841 +1
H -0.77750370 +1 4.84243043 +1 -3.31454782 +1
H 1.15028916 +1 7.09205155 +1 -0.14945809 +1
H 0.37425369 +1 9.21650962 +1 -1.18850395 +1
H -1.07568245 +1 9.16363587 +1 -3.21676136 +1
C 6.29249831 +1 1.55896737 +1 -3.75732003 +1
C 4.80975355 +1 1.59257035 +1 -3.63593415 +1
C 4.02799124 +1 0.44286273 +1 -3.59886202 +1
C 2.64108273 +1 0.58253492 +1 -3.46719703 +1
C 2.02648246 +1 1.83909730 +1 -3.42210418 +1
C 2.82625465 +1 2.97536002 +1 -3.48107648 +1
C 4.20931685 +1 2.85705351 +1 -3.58257130 +1
N 6.99002098 +1 0.47767350 +1 -3.30087767 +1
N 1.81928753 +1 -0.59823169 +1 -3.37258650 +1
O 6.89546870 +1 2.49245111 +1 -4.28296513 +1
O 2.29310009 +1 -1.67734729 +1 -3.71903124 +1
O 0.68494093 +1 -0.50310678 +1 -2.93067906 +1
H 8.00815687 +1 0.51314051 +1 -3.28112241 +1
H 6.55694900 +1 -0.25063186 +1 -2.76323247 +1
H 4.47547063 +1 -0.55915518 +1 -3.67207412 +1
H 0.93459826 +1 1.92960193 +1 -3.34707496 +1
H 2.35249590 +1 3.96356461 +1 -3.45834492 +1
H 4.83953835 +1 3.75488785 +1 -3.62755043 +1
C -1.35899276 +1 5.43907914 +1 2.87517244 +1
C -2.20347435 +1 5.48301420 +1 1.65371305 +1
C -2.66316610 +1 6.68560518 +1 1.12459043 +1
C -3.41798429 +1 6.65661315 +1 -0.05219146 +1
C -3.78234086 +1 5.44954377 +1 -0.66073923 +1
C -3.34659155 +1 4.25708502 +1 -0.09293725 +1
C -2.54676513 +1 4.26892553 +1 1.04785555 +1
N -0.59950185 +1 6.52889590 +1 3.20379218 +1
N -3.82482218 +1 7.90204005 +1 -0.65158689 +1
O -1.35165448 +1 4.45822977 +1 3.61409261 +1
O -3.78180642 +1 8.93080671 +1 0.01596088 +1
O -4.16435459 +1 7.91426966 +1 -1.82614007 +1
H 0.07348687 +1 6.45129593 +1 3.96431449 +1
H -0.46359533 +1 7.29124805 +1 2.56518311 +1
H -2.44746050 +1 7.64784552 +1 1.61117962 +1
H -4.40252506 +1 5.44239749 +1 -1.56587951 +1
H -3.63981995 +1 3.30399162 +1 -0.54872811 +1
H -2.18921818 +1 3.32532207 +1 1.47979175 +1
Tv -3.59929445 +1 -1.58671388 +1 7.34829206 +1
Tv 6.98241020 +1 -0.24783374 +1 3.20219610 +1
Tv 2.51005422 +1 -10.41647719 +1 -4.90841714 +1