SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:12:56 2021
No. of days remaining = 364
Empirical Formula: C24 H24 N4 Cl4 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
p-Chloroaniline (CLANIC05)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -81.90494 KCAL/MOL = -342.69028 KJ/MOL
H.o.F. per unit cell = -20.47624 KCAL, for 4 unit cells, unit cell = C6 H6 N1 Cl1
TOTAL ENERGY = -5087.06421 EV
ELECTRONIC ENERGY = -14115984.58699 EV
CORE-CORE REPULSION = 14110897.52277 EV
VOLUME OF UNIT CELL = 493.262 CUBIC ANGSTROMS
DENSITY = 1.718 GRAMS/CC
A = 8.181 ANGSTROMS
B = 7.151 ANGSTROMS
C = 8.432 ANGSTROMS
ALPHA = 90.010 DEGREES
BETA = 90.013 DEGREES
GAMMA = 89.621 DEGREES
GRADIENT NORM = 14.70814 = 1.96546 PER ATOM
NO. OF FILLED LEVELS = 84
IONIZATION POTENTIAL = 9.131691 EV
HOMO LUMO ENERGIES (EV) = -9.132 -0.882
MOLECULAR WEIGHT = 510.2924
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.45 GPa
Tv( 58) Pressure: -0.23 GPa
Tv( 59) Pressure: 0.63 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 5 MINUTES AND 32.008 SECONDS
COMPUTATION TIME = 5 MINUTES AND 21.391 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
p-Chloroaniline (CLANIC05)
Cl 0.21749758 +1 0.00325368 +1 -0.08815085 +1
C 0.63835670 +1 0.03721692 +1 -3.34407004 +1
C 1.21357280 +1 -1.18343992 +1 -2.92892583 +1
C 2.34459648 +1 -1.17660903 +1 -2.12607816 +1
C 2.89646127 +1 0.04316430 +1 -1.75453214 +1
N -0.44304526 +1 0.02763068 +1 -4.21362908 +1
H 0.76902940 +1 -2.12513680 +1 -3.23802582 +1
H 2.78745495 +1 -2.11925114 +1 -1.79410403 +1
H -0.99524700 +1 -0.81056825 +1 -4.29485722 +1
C 2.34985310 +1 1.26023295 +1 -2.14111592 +1
C 1.21949136 +1 1.26054854 +1 -2.94607047 +1
H -0.98011596 +1 0.86931485 +1 -4.33555551 +1
H 2.79528961 +1 2.20566427 +1 -1.81958038 +1
H 0.78039910 +1 2.20121753 +1 -3.26594487 +1
Cl 4.31824212 +1 0.04026521 +1 -0.79101390 +1
Cl -0.69859296 +1 3.59454120 +1 3.49009304 +1
C 2.92187720 +1 3.58821157 +1 0.85572083 +1
C 2.34610351 +1 2.36704072 +1 1.26781159 +1
C 1.23336775 +1 2.37110483 +1 2.09626932 +1
C 0.70035081 +1 3.59016839 +1 2.49511025 +1
N 3.98474656 +1 3.58651677 +1 -0.03577618 +1
H 2.77489867 +1 1.42513093 +1 0.93861141 +1
H 0.79138674 +1 1.42718309 +1 2.42590242 +1
H 4.51733568 +1 2.74220988 +1 -0.15939618 +1
C 1.24714431 +1 4.80795218 +1 2.11053289 +1
C 2.35916692 +1 4.81105011 +1 1.28117989 +1
H 4.53419388 +1 4.42294491 +1 -0.14250496 +1
H 0.81350860 +1 5.75182016 +1 2.45217277 +1
H 2.79654728 +1 5.75226987 +1 0.96023617 +1
Cl -4.84587768 +1 3.61605378 +1 -4.25726819 +1
C -1.18282894 +1 3.59672710 +1 -1.68160480 +1
C -1.74820584 +1 4.82125410 +1 -2.09775629 +1
C -2.87072482 +1 4.82302747 +1 -2.91242628 +1
C -3.42436459 +1 3.60732973 +1 -3.29362000 +1
N -0.11358717 +1 3.59559289 +1 -0.79815262 +1
H -1.30443072 +1 5.75976429 +1 -1.77862009 +1
H -3.30582613 +1 5.76897918 +1 -3.24484753 +1
H 0.44025095 +1 4.43145095 +1 -0.70110938 +1
C -2.88334226 +1 2.38639463 +1 -2.91120759 +1
C -1.76164409 +1 2.37758830 +1 -2.09460549 +1
H 0.41906429 +1 2.75143361 +1 -0.67544222 +1
H -3.32736252 +1 1.44489721 +1 -3.24449994 +1
H -1.32816509 +1 1.43416385 +1 -1.77555050 +1
C -3.39840846 +1 0.01799836 +1 2.55707978 +1
C -2.81732386 +1 1.23643724 +1 2.14405584 +1
C -1.70820611 +1 1.22751135 +1 1.31114091 +1
C -1.18090007 +1 0.00680125 +1 0.90942564 +1
N -4.45811568 +1 0.02595855 +1 3.45241338 +1
H -3.24142014 +1 2.17972471 +1 2.47482825 +1
H -1.26445672 +1 2.16951889 +1 0.97917863 +1
H -4.98472220 +1 0.87326308 +1 3.58022466 +1
C -1.73340700 +1 -1.20827443 +1 1.29411220 +1
C -2.84366189 +1 -1.20648726 +1 2.12628179 +1
H -5.00828249 +1 -0.80831765 +1 3.56775703 +1
H -1.30726847 +1 -2.15464844 +1 0.95045098 +1
H -3.28566911 +1 -2.14589161 +1 2.44517783 +1
Tv -8.18109350 +1 0.01800098 +1 0.07907263 +1
Tv -0.06316461 +1 -7.15033363 +1 -0.01156164 +1
Tv 0.08330402 +1 -0.01282762 +1 8.43119228 +1