SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:08:11 2021
No. of days remaining = 364
Empirical Formula: C48 H32 N8 Br24 = 112 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2,4,6-Tribromoaniline (BRANIL)
H=13.8 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 5.69620 KCAL/MOL = 23.83292 KJ/MOL
H.o.F. per unit cell = 0.71203 KCAL, for 8 unit cells, unit cell = C6 H4 N1 Br3
TOTAL ENERGY = -13158.54865 EV
ELECTRONIC ENERGY = -52075331.40800 EV
CORE-CORE REPULSION = 52062172.85935 EV
VOLUME OF UNIT CELL = 739.883 CUBIC ANGSTROMS
DENSITY = 2.961 GRAMS/CC
A = 4.477 ANGSTROMS
B = 12.928 ANGSTROMS
C = 12.784 ANGSTROMS
ALPHA = 90.328 DEGREES
BETA = 89.928 DEGREES
GAMMA = 90.166 DEGREES
VOLUME OF CLUSTER = 1479.76568 ANGSTROMS**3 = 891.135 CM**3/MOLE
GRADIENT NORM = 15.99546 = 1.51143 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 9.180644 EV
HOMO LUMO ENERGIES (EV) = -9.181 -1.175
MOLECULAR WEIGHT = 2638.5304
Pressure required to constrain translation vectors
Tv( 113) Pressure: -0.24 GPa
Tv( 114) Pressure: 0.07 GPa
Tv( 115) Pressure: 0.06 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 22 MINUTES AND 59.718 SECONDS
COMPUTATION TIME = 22 MINUTES AND 47.864 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2,4,6-Tribromoaniline (BRANIL)
H=13.8 hr=nist
Br 0.05933064 +1 -0.30250769 +1 0.43903159 +1
Br 4.86863903 +1 -6.61159912 +1 -3.98313756 +1
Br 1.93253447 +1 -2.32913333 +1 -1.76373840 +1
C 4.62682593 +1 -2.94425042 +1 -1.06507418 +1
C 5.80323381 +1 -3.71173288 +1 -1.18898045 +1
C 5.88357961 +1 -4.80833459 +1 -2.03147484 +1
C 4.77694346 +1 -5.12959310 +1 -2.81140404 +1
C 3.60604861 +1 -4.38327790 +1 -2.76030783 +1
C 3.53855858 +1 -3.31439896 +1 -1.88120491 +1
H 5.21606294 +1 -1.72666930 +1 0.51003862 +1
H 3.68737797 +1 -1.38693272 +1 -0.07979124 +1
H 6.79661712 +1 -5.40919899 +1 -2.07711418 +1
H 2.75767244 +1 -4.63090914 +1 -3.40510953 +1
N 4.58214902 +1 -1.81201990 +1 -0.27331261 +1
Br 7.33822650 +1 -3.22495751 +1 -0.19842367 +1
Br 1.05368794 +1 -5.82845623 +1 -1.13950878 +1
Br -1.60081155 +1 -2.56938931 +1 2.64236738 +1
Br -4.29564857 +1 -7.00783855 +1 0.44454677 +1
C -1.63609467 +1 -6.25624994 +1 -0.26225316 +1
C -0.50452323 +1 -5.42290287 +1 -0.14695263 +1
C -0.48397551 +1 -4.31884707 +1 0.68982020 +1
C -1.60546788 +1 -4.05406671 +1 1.46962416 +1
C -2.73594180 +1 -4.86052301 +1 1.41995074 +1
C -2.74437129 +1 -5.93789318 +1 0.54926727 +1
H -0.97739122 +1 -7.45558453 +1 -1.82176900 +1
H -2.48555366 +1 -7.87406309 +1 -1.22971764 +1
H 0.39464944 +1 -3.66908718 +1 0.72852139 +1
H -3.59874855 +1 -4.65172691 +1 2.05985818 +1
N -1.61550654 +1 -7.39894553 +1 -1.03995343 +1
Br -2.59856780 +1 3.02419742 +1 -3.28208921 +1
Br 2.74699183 +1 4.17871213 +1 -1.68019549 +1
C 0.09290989 +1 3.43170191 +1 -2.40468346 +1
C -1.03848430 +1 2.59681636 +1 -2.30112164 +1
C -1.05706866 +1 1.47753478 +1 -1.48483470 +1
C 0.06303943 +1 1.20320335 +1 -0.70604148 +1
C 1.19003214 +1 2.01553684 +1 -0.73666940 +1
C 1.19814834 +1 3.10504858 +1 -1.59233308 +1
H -0.55705888 +1 4.63894605 +1 -3.96149820 +1
H 0.94891571 +1 5.05416010 +1 -3.35712289 +1
H -1.93367261 +1 0.82441547 +1 -1.45974155 +1
H 2.05114059 +1 1.80126120 +1 -0.09614867 +1
N 0.07753392 +1 4.57769955 +1 -3.17885643 +1
Br 3.88979159 +1 0.68252630 +1 2.06578983 +1
Br 6.30981686 +1 4.13917444 +1 -1.69098921 +1
Br 9.27154041 +1 -0.18787278 +1 0.39213732 +1
C 6.59229461 +1 0.42163635 +1 1.16201327 +1
C 5.41362448 +1 1.18982023 +1 1.06638319 +1
C 5.32218043 +1 2.30155652 +1 0.24491927 +1
C 6.41691593 +1 2.63735515 +1 -0.54555792 +1
C 7.58842278 +1 1.89034607 +1 -0.52479685 +1
C 7.66675827 +1 0.80424833 +1 0.33218222 +1
H 6.02945714 +1 -0.80940339 +1 2.73523192 +1
H 7.55230096 +1 -1.13736425 +1 2.12073659 +1
H 4.40899908 +1 2.90298599 +1 0.22515939 +1
H 8.42966066 +1 2.15201676 +1 -1.17428520 +1
N 6.65260107 +1 -0.71548032 +1 1.94680301 +1
Br 0.07010735 +1 -0.29195898 +1 -4.08602095 +1
Br 4.88027492 +1 -6.63017295 +1 -8.44327686 +1
Br 1.91476108 +1 -2.35768614 +1 -6.25064470 +1
C 4.61682921 +1 -2.94271524 +1 -5.55090677 +1
C 5.80355900 +1 -3.69323811 +1 -5.68450468 +1
C 5.88895306 +1 -4.79810143 +1 -6.51539131 +1
C 4.77860991 +1 -5.14275188 +1 -7.27999817 +1
C 3.59863050 +1 -4.41153854 +1 -7.22448119 +1
C 3.52757585 +1 -3.33273446 +1 -6.35761160 +1
H 5.20713137 +1 -1.71719234 +1 -3.98402079 +1
H 3.65977624 +1 -1.40924998 +1 -4.54719850 +1
H 6.80867570 +1 -5.38812859 +1 -6.56302993 +1
H 2.74605232 +1 -4.67934613 +1 -7.85615633 +1
N 4.55898956 +1 -1.81795804 +1 -4.75014335 +1
Br 7.34461906 +1 -3.17334707 +1 -4.72039555 +1
Br 1.06959304 +1 -5.85149186 +1 -5.55209792 +1
Br -1.59932474 +1 -2.51749098 +1 -1.84963116 +1
Br -4.30914649 +1 -6.96009523 +1 -4.01662960 +1
C -1.64170196 +1 -6.23085763 +1 -4.72011535 +1
C -0.49851530 +1 -5.41543420 +1 -4.58862872 +1
C -0.47572708 +1 -4.30508067 +1 -3.76104218 +1
C -1.60529049 +1 -4.01786242 +1 -3.00094845 +1
C -2.74295057 +1 -4.81346551 +1 -3.05509331 +1
C -2.75191221 +1 -5.89887784 +1 -3.91593794 +1
H -0.98229089 +1 -7.42399533 +1 -6.28329082 +1
H -2.50917342 +1 -7.82035591 +1 -5.71712586 +1
H 0.41076820 +1 -3.66694727 +1 -3.71486289 +1
H -3.61123529 +1 -4.58829788 +1 -2.42760976 +1
N -1.63522256 +1 -7.35915169 +1 -5.51660758 +1
Br -2.65104163 +1 3.05749867 +1 -7.73179373 +1
Br 2.72783869 +1 4.20145510 +1 -6.21144558 +1
C 0.05553329 +1 3.47138904 +1 -6.89139365 +1
C -1.07499182 +1 2.63668624 +1 -6.77376606 +1
C -1.08036246 +1 1.51239849 +1 -5.96427619 +1
C 0.05458370 +1 1.22827323 +1 -5.21082019 +1
C 1.18178074 +1 2.03885314 +1 -5.25665496 +1
C 1.17470623 +1 3.13641971 +1 -6.10224349 +1
H -0.62119885 +1 4.69018683 +1 -8.42706219 +1
H 0.89347491 +1 5.10530514 +1 -7.84379760 +1
H -1.95750689 +1 0.86018796 +1 -5.92572476 +1
H 2.05505096 +1 1.81617422 +1 -4.63580777 +1
N 0.02703351 +1 4.62376154 +1 -7.65537672 +1
Br 3.82868220 +1 0.67070417 +1 -2.42896231 +1
Br 6.30354310 +1 4.16377351 +1 -6.11043309 +1
Br 9.24769604 +1 -0.16677988 +1 -4.01725362 +1
C 6.54739714 +1 0.41655337 +1 -3.29612001 +1
C 5.36739894 +1 1.18121856 +1 -3.40311622 +1
C 5.28634850 +1 2.30089013 +1 -4.21468733 +1
C 6.39495838 +1 2.65062684 +1 -4.97948147 +1
C 7.56959906 +1 1.90981672 +1 -4.94335907 +1
C 7.63656892 +1 0.81372308 +1 -4.09841195 +1
H 5.96079263 +1 -0.83493862 +1 -1.74970730 +1
H 7.49271679 +1 -1.15586481 +1 -2.34203246 +1
H 4.37131071 +1 2.89938374 +1 -4.24559489 +1
H 8.42184928 +1 2.18427622 +1 -5.57261966 +1
N 6.59558487 +1 -0.73349369 +1 -2.52979913 +1
Tv -0.05618435 +1 0.03001977 +1 -8.95353386 +1
Tv -0.43429219 +1 12.92016753 +1 0.08344565 +1
Tv 12.77888477 +1 0.35695496 +1 -0.09512619 +1