SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:42:27 2021
No. of days remaining = 365
Empirical Formula: C48 H36 N12 O8 S4 = 108 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (ROY) (QAXMEH04)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 146.70176 KCAL/MOL = 613.80018 KJ/MOL
H.o.F. per unit cell = 36.67544 KCAL, for 4 unit cells, unit cell = C12 H9 N3 O2 S1
TOTAL ENERGY = -11671.66349 EV
ELECTRONIC ENERGY = -36417553.11606 EV
CORE-CORE REPULSION = 36405881.45257 EV
VOLUME OF UNIT CELL = 561.565 CUBIC ANGSTROMS
DENSITY = 1.533 GRAMS/CC
A = 10.933 ANGSTROMS
B = 11.619 ANGSTROMS
C = 4.546 ANGSTROMS
ALPHA = 91.102 DEGREES
BETA = 91.486 DEGREES
GAMMA = 76.638 DEGREES
VOLUME OF CLUSTER = 1123.12989 ANGSTROMS**3 = 676.364 CM**3/MOLE
GRADIENT NORM = 15.70733 = 1.51144 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 9.091519 EV
HOMO LUMO ENERGIES (EV) = -9.092 -1.599
MOLECULAR WEIGHT = 1037.1280
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.45 GPa
Tv( 110) Pressure: 0.63 GPa
Tv( 111) Pressure: 0.24 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 6 MINUTES AND 26.117 SECONDS
COMPUTATION TIME = 6 MINUTES AND 12.851 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (ROY) (QAXMEH04)
N -0.23423546 +1 0.59019064 +1 0.09010726 +1
N 0.03419660 +1 3.79856101 +1 2.57974868 +1
O 0.57639564 +1 2.75278046 +1 2.22214260 +1
N -1.27662031 +1 1.34749433 +1 3.45230228 +1
C -1.63770604 +1 2.56982268 +1 3.97934610 +1
C -2.65301716 +1 2.66580261 +1 4.96816952 +1
C -1.00144570 +1 3.76859313 +1 3.55864296 +1
O 0.37421389 +1 4.87405403 +1 2.10103439 +1
C -1.86227077 +1 0.15994936 +1 3.89258522 +1
C -1.39313201 +1 5.00754871 +1 4.11642245 +1
C -2.45527329 +1 -1.66480498 +1 5.25174069 +1
C -3.17732591 +1 -1.98233567 +1 4.13866384 +1
C -3.02830370 +1 3.88710331 +1 5.47851491 +1
C -2.39265300 +1 5.07021567 +1 5.05867017 +1
C -0.90772993 +1 0.04703401 +1 6.17560568 +1
N -0.25333021 +1 0.45477202 +1 7.04253430 +1
C -4.05953001 +1 -3.13809658 +1 3.94752093 +1
C -1.70646364 +1 -0.44617617 +1 5.12524990 +1
H -3.15851264 +1 1.76045838 +1 5.30651940 +1
H -0.88137513 +1 5.92366247 +1 3.79133328 +1
H -2.42383650 +1 -2.25987348 +1 6.15839458 +1
H -3.82868129 +1 3.94340512 +1 6.22323421 +1
H -2.69185954 +1 6.02581035 +1 5.49191378 +1
H -4.86110090 +1 -2.98355382 +1 3.20768906 +1
H -4.56511398 +1 -3.41619362 +1 4.89379396 +1
H -3.50557063 +1 -4.03529028 +1 3.61160037 +1
H -0.79799463 +1 1.33144532 +1 2.53821363 +1
S -2.93242565 +1 -0.79267908 +1 2.87755581 +1
S 2.73930379 +1 5.17820643 +1 -0.24698757 +1
O -0.77651179 +1 1.64036520 +1 0.43401762 +1
N 1.10084168 +1 3.02307268 +1 -0.79945001 +1
C 1.43935212 +1 1.79577294 +1 -1.32761817 +1
C 2.44641002 +1 1.68295707 +1 -2.32354737 +1
C 0.79157533 +1 0.60593812 +1 -0.89857655 +1
O -0.58019242 +1 -0.48028855 +1 0.57658728 +1
C 1.67850168 +1 4.20762304 +1 -1.25620138 +1
C 1.15961755 +1 -0.63932493 +1 -1.45859541 +1
C 2.25879976 +1 6.02648210 +1 -2.62827875 +1
C 2.97619089 +1 6.36068706 +1 -1.51726907 +1
C 2.79877667 +1 0.45559633 +1 -2.83560463 +1
C 2.14731150 +1 -0.71748546 +1 -2.41188974 +1
C 0.73392691 +1 4.29729112 +1 -3.54879365 +1
N 0.09158043 +1 3.88495645 +1 -4.42247929 +1
C 3.85312382 +1 7.52250543 +1 -1.33578173 +1
C 1.52107529 +1 4.80137999 +1 -2.49453173 +1
H 2.96470254 +1 2.58002795 +1 -2.66528812 +1
H 0.63822493 +1 -1.54736058 +1 -1.12614922 +1
H 2.22118410 +1 6.61445281 +1 -3.53968649 +1
H 3.59345884 +1 0.38575598 +1 -3.58541642 +1
H 2.42532455 +1 -1.67779326 +1 -2.84916322 +1
H 4.66814014 +1 7.36944901 +1 -0.61072737 +1
H 4.34289694 +1 7.80826231 +1 -2.28826864 +1
H 3.30184270 +1 8.41616080 +1 -0.98727536 +1
H 0.61357800 +1 3.04978125 +1 0.11060567 +1
N 4.44134599 +1 0.29161397 +1 0.16677087 +1
N 4.49253113 +1 3.69231330 +1 2.61021773 +1
O 5.05993875 +1 2.66567165 +1 2.23710069 +1
N 3.26631063 +1 1.20639097 +1 3.51753066 +1
C 2.91163485 +1 2.41686011 +1 4.07391208 +1
C 1.93999861 +1 2.49050847 +1 5.10785840 +1
C 3.51342117 +1 3.63015723 +1 3.64419175 +1
O 4.77233997 +1 4.77765363 +1 2.11595557 +1
C 2.68882665 +1 0.00698830 +1 3.93390052 +1
C 3.14310513 +1 4.85520874 +1 4.24543318 +1
C 2.09982039 +1 -1.85023911 +1 5.25223203 +1
C 1.42615254 +1 -2.17603011 +1 4.11154785 +1
C 1.57929567 +1 3.69907486 +1 5.65696808 +1
C 2.18801854 +1 4.89471551 +1 5.23323101 +1
C 3.57214498 +1 -0.11500794 +1 6.24678617 +1
N 4.19393453 +1 0.29079318 +1 7.13801594 +1
C 0.58287236 +1 -3.35366920 +1 3.87940324 +1
C 2.81754890 +1 -0.60931226 +1 5.16482513 +1
H 1.45688728 +1 1.57624094 +1 5.45502803 +1
H 3.63764609 +1 5.77976656 +1 3.91711406 +1
H 2.11907565 +1 -2.45320923 +1 6.15455501 +1
H 0.81331782 +1 3.73453782 +1 6.43854266 +1
H 1.90205812 +1 5.84085397 +1 5.69389348 +1
H -0.14301191 +1 -3.24423583 +1 3.05900151 +1
H -0.00651839 +1 -3.60727743 +1 4.78230556 +1
H 1.17759917 +1 -4.25413938 +1 3.63431976 +1
H 3.75460341 +1 1.20553995 +1 2.60461066 +1
S 1.67784901 +1 -0.96340657 +1 2.87346549 +1
S 7.22597231 +1 4.97003678 +1 -0.08097481 +1
O 3.86610529 +1 1.31272598 +1 0.54339166 +1
N 5.64058766 +1 2.79550145 +1 -0.72655783 +1
C 6.01144744 +1 1.59076181 +1 -1.28561650 +1
C 6.98130336 +1 1.53498008 +1 -2.32231082 +1
C 5.42824368 +1 0.36729335 +1 -0.85906673 +1
O 4.16150584 +1 -0.79917951 +1 0.64853613 +1
C 6.21192122 +1 3.99985744 +1 -1.13903209 +1
C 5.82621059 +1 -0.85163628 +1 -1.45544996 +1
C 6.78755699 +1 5.86117769 +1 -2.45715693 +1
C 7.46401620 +1 6.18754091 +1 -1.31836821 +1
C 7.36251956 +1 0.33369940 +1 -2.87320802 +1
C 6.78043261 +1 -0.87347977 +1 -2.44526975 +1
C 5.31582327 +1 4.11415332 +1 -3.44416006 +1
N 4.68932852 +1 3.69908508 +1 -4.32797143 +1
C 8.29240497 +1 7.37372497 +1 -1.07547652 +1
C 6.07501110 +1 4.61707048 +1 -2.36876769 +1
H 7.44722633 +1 2.45707347 +1 -2.67210189 +1
H 5.35559004 +1 -1.78657131 +1 -1.12089955 +1
H 6.76108153 +1 6.46493005 +1 -3.35844323 +1
H 8.12418869 +1 0.31422984 +1 -3.65978504 +1
H 7.08558265 +1 -1.81318549 +1 -2.90610015 +1
H 9.12366488 +1 7.21023614 +1 -0.37134756 +1
H 8.75244122 +1 7.74551254 +1 -2.01143864 +1
H 7.70565754 +1 8.21558820 +1 -0.66095052 +1
H 5.15610073 +1 2.78843999 +1 0.18809535 +1
Tv -0.77969476 +1 -10.86322043 +1 0.96024991 +1
Tv -0.17034115 +1 -3.66467937 +1 -11.02429811 +1
Tv 9.08073368 +1 -0.39888217 +1 0.17658759 +1