SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:48:58 2021
No. of days remaining = 364
Empirical Formula: C32 H24 N8 O24 = 88 atoms
MERS=(1,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
3,5-Dinitro-4-methylbenzoic acid (NOMBEA01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -440.85070 KCAL/MOL = -1844.51934 KJ/MOL
H.o.F. per unit cell = -110.21268 KCAL, for 4 unit cells, unit cell = C8 H6 N2 O6
TOTAL ENERGY = -12809.69157 EV
ELECTRONIC ENERGY = -38908991.99228 EV
CORE-CORE REPULSION = 38896182.30071 EV
VOLUME OF UNIT CELL = 817.862 CUBIC ANGSTROMS
DENSITY = 1.837 GRAMS/CC
A = 11.307 ANGSTROMS
B = 8.961 ANGSTROMS
C = 9.071 ANGSTROMS
ALPHA = 90.158 DEGREES
BETA = 117.139 DEGREES
GAMMA = 89.552 DEGREES
GRADIENT NORM = 8.74197 = 0.93190 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 10.602379 EV
HOMO LUMO ENERGIES (EV) = -10.602 -1.668
MOLECULAR WEIGHT = 904.5808
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.43 GPa
Tv( 90) Pressure: -0.17 GPa
Tv( 91) Pressure: 0.28 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 2 MINUTES AND 3.402 SECONDS
COMPUTATION TIME = 2 MINUTES AND 2.394 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
3,5-Dinitro-4-methylbenzoic acid (NOMBEA01)
C -0.05206693 +1 0.13061435 +1 0.04696771 +1
C 1.33351273 +1 0.01917914 +1 0.15415040 +1
C 2.10518446 +1 1.18283429 +1 0.20266644 +1
C 1.54018757 +1 2.47296548 +1 0.13670002 +1
C 0.12848923 +1 2.53842981 +1 0.11020344 +1
C -0.66000202 +1 1.38366296 +1 0.02582887 +1
C -0.85747434 +1 -1.09611427 +1 -0.07578314 +1
C 2.36235240 +1 3.69025493 +1 0.12372659 +1
N 3.53855237 +1 0.97720155 +1 0.35464920 +1
N -0.57978731 +1 3.80191977 +1 0.17308334 +1
O 3.88964331 +1 0.27500837 +1 1.29724459 +1
O 4.31398309 +1 1.45929743 +1 -0.44261021 +1
O -1.80788212 +1 3.75060984 +1 0.14514177 +1
O 0.02027155 +1 4.85190402 +1 0.27976223 +1
O -1.99279004 +1 -0.89996645 +1 -0.72820236 +1
O -0.55333407 +1 -2.17788017 +1 0.40453697 +1
H -2.54068228 +1 -1.74502016 +1 -0.93151359 +1
H 1.80717562 +1 -0.97818799 +1 0.19280015 +1
H -1.75920505 +1 1.46045221 +1 -0.03738930 +1
H 3.44381474 +1 3.52686974 +1 -0.00719620 +1
H 2.06901973 +1 4.39158897 +1 -0.69014608 +1
H 2.23776108 +1 4.28871591 +1 1.05211114 +1
C -4.41386561 +1 3.31771365 +1 0.17472839 +1
C -3.92874379 +1 2.85240641 +1 -1.04711968 +1
C -4.17417900 +1 1.52777912 +1 -1.42114889 +1
C -4.89364017 +1 0.63107425 +1 -0.60311032 +1
C -5.42740268 +1 1.16543691 +1 0.59234095 +1
C -5.16542196 +1 2.48147830 +1 0.99601925 +1
C -4.09548178 +1 4.69400833 +1 0.59019074 +1
C -5.11177346 +1 -0.77338387 +1 -0.97429357 +1
N -3.65361898 +1 1.14515090 +1 -2.72619101 +1
N -6.26840145 +1 0.38188616 +1 1.47473282 +1
O -3.87924917 +1 1.92050622 +1 -3.65045408 +1
O -3.00922766 +1 0.12754729 +1 -2.85955092 +1
O -6.64545921 +1 0.92475222 +1 2.51099927 +1
O -6.60112548 +1 -0.74924539 +1 1.18175610 +1
O -4.09890861 +1 4.86051025 +1 1.90503755 +1
O -3.89122747 +1 5.61620610 +1 -0.18515737 +1
H -3.78481879 +1 5.78428499 +1 2.22608885 +1
H -3.35142898 +1 3.52467346 +1 -1.70786439 +1
H -5.56681994 +1 2.86358888 +1 1.95038875 +1
H -4.55937286 +1 -1.11955661 +1 -1.86190093 +1
H -4.82975181 +1 -1.47881503 +1 -0.16027546 +1
H -6.18337852 +1 -0.99659805 +1 -1.16451291 +1
C 0.68573394 +1 1.07716715 +1 3.44833403 +1
C -0.69645277 +1 1.18626544 +1 3.30354792 +1
C -1.46436204 +1 0.01960717 +1 3.24628105 +1
C -0.89742274 +1 -1.26923824 +1 3.32748331 +1
C 0.51326718 +1 -1.33091520 +1 3.39650175 +1
C 1.29548119 +1 -0.17426201 +1 3.50231883 +1
C 1.50086867 +1 2.29805511 +1 3.55900881 +1
C -1.71556043 +1 -2.48917817 +1 3.30877930 +1
N -2.89495961 +1 0.22426209 +1 3.06717002 +1
N 1.23054052 +1 -2.58984141 +1 3.35176366 +1
O -3.22951961 +1 0.92640754 +1 2.11896791 +1
O -3.68497908 +1 -0.25193773 +1 3.85354880 +1
O 2.45759306 +1 -2.53391464 +1 3.39810495 +1
O 0.63642621 +1 -3.64213910 +1 3.23397855 +1
O 2.63079690 +1 2.09944024 +1 4.22198702 +1
O 1.21541315 +1 3.37251519 +1 3.05326456 +1
H 3.19442084 +1 2.93959493 +1 4.40244494 +1
H -1.17329738 +1 2.18165456 +1 3.24072441 +1
H 2.39203208 +1 -0.24769633 +1 3.60624343 +1
H -2.80166521 +1 -2.32897404 +1 3.39561066 +1
H -1.45214265 +1 -3.19152179 +1 4.13209165 +1
H -1.55331139 +1 -3.08953001 +1 2.38720020 +1
C 5.05444744 +1 -2.05983569 +1 3.26324788 +1
C 4.59431086 +1 -1.60876176 +1 4.50024530 +1
C 4.84943492 +1 -0.28922616 +1 4.88252220 +1
C 5.54816630 +1 0.61734060 +1 4.05842751 +1
C 6.05200306 +1 0.09954060 +1 2.84359831 +1
C 5.77744553 +1 -1.21084179 +1 2.42914652 +1
C 4.75014401 +1 -3.44035981 +1 2.85238750 +1
C 5.77506927 +1 2.01548638 +1 4.44747533 +1
N 4.37547973 +1 0.07840733 +1 6.20964250 +1
N 6.87830007 +1 0.89291644 +1 1.95642303 +1
O 4.68160566 +1 -0.68283382 +1 7.12217069 +1
O 3.69440292 +1 1.06749335 +1 6.36824612 +1
O 7.24427222 +1 0.36117675 +1 0.91078241 +1
O 7.21445227 +1 2.02116816 +1 2.25748699 +1
O 4.76782302 +1 -3.61325658 +1 1.53795325 +1
O 4.55608273 +1 -4.36469413 +1 3.62729635 +1
H 4.45449713 +1 -4.53929727 +1 1.21732986 +1
H 4.02988130 +1 -2.28904970 +1 5.16423043 +1
H 6.14720489 +1 -1.57586547 +1 1.45608404 +1
H 5.23539801 +1 2.34835986 +1 5.34801345 +1
H 5.48327926 +1 2.73351935 +1 3.64831000 +1
H 6.84976160 +1 2.23367247 +1 4.62565675 +1
Tv -4.91780672 +1 2.87160731 +1 -9.76770464 +1
Tv 7.42553164 +1 -2.25343706 +1 -4.48210555 +1
Tv 4.58481805 +1 6.48190617 +1 4.38672132 +1