SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:39:08 2021
No. of days remaining = 365
Empirical Formula: C48 H36 N12 O8 S4 = 108 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (ROY) (QAXMEH01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 151.18850 KCAL/MOL = 632.57270 KJ/MOL
H.o.F. per unit cell = 37.79713 KCAL, for 4 unit cells, unit cell = C12 H9 N3 O2 S1
TOTAL ENERGY = -11671.84304 EV
ELECTRONIC ENERGY = -34633929.03708 EV
CORE-CORE REPULSION = 34622257.19403 EV
VOLUME OF UNIT CELL = 1164.192 CUBIC ANGSTROMS
DENSITY = 1.479 GRAMS/CC
A = 16.239 ANGSTROMS
B = 8.494 ANGSTROMS
C = 8.441 ANGSTROMS
ALPHA = 90.351 DEGREES
BETA = 89.288 DEGREES
GAMMA = 89.729 DEGREES
GRADIENT NORM = 14.51122 = 1.39634 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 9.036050 EV
HOMO LUMO ENERGIES (EV) = -9.036 -1.585
MOLECULAR WEIGHT = 1037.1280
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.37 GPa
Tv( 110) Pressure: 0.10 GPa
Tv( 111) Pressure: 0.27 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 5 MINUTES AND 42.777 SECONDS
COMPUTATION TIME = 5 MINUTES AND 29.353 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (ROY) (QAXMEH01)
N -0.11388916 +1 -0.24577666 +1 -0.07189233 +1
O -3.92630308 +1 6.60725846 +1 -1.69996168 +1
O -2.25805465 +1 5.70272930 +1 -2.68608028 +1
N -4.51690099 +1 5.96639545 +1 0.77554993 +1
N -2.94260833 +1 5.87103133 +1 -1.68223415 +1
N -2.64461311 +1 7.91974340 +1 3.55715314 +1
C -3.64133049 +1 7.35226319 +1 3.38989868 +1
C -8.32015986 +1 5.92245387 +1 4.44524182 +1
C -3.32321750 +1 5.28640658 +1 0.72630646 +1
C -2.57458649 +1 5.19711354 +1 -0.47816956 +1
C -1.40552162 +1 4.40169000 +1 -0.52162748 +1
C -0.97840560 +1 3.70758603 +1 0.58513808 +1
C -1.69655747 +1 3.81733968 +1 1.79186465 +1
C -2.83362452 +1 4.58801827 +1 1.86583944 +1
C -5.24604420 +1 6.13394613 +1 1.94982242 +1
C -4.87015543 +1 6.70807382 +1 3.14830377 +1
C -5.90354616 +1 6.65491234 +1 4.14603119 +1
C -7.06510046 +1 6.09393331 +1 3.70592420 +1
H -4.89930587 +1 6.41587722 +1 -0.08471605 +1
H -8.74388093 +1 4.90800071 +1 4.38112328 +1
H -9.11584724 +1 6.60449374 +1 4.07867786 +1
H -8.20724354 +1 6.15074398 +1 5.51849694 +1
H -0.84648499 +1 4.34745531 +1 -1.46389935 +1
H -0.09985858 +1 3.06553855 +1 0.53961483 +1
H -1.34757729 +1 3.26768580 +1 2.67265111 +1
H -3.37974070 +1 4.65567502 +1 2.80783359 +1
H -5.73435281 +1 7.02874799 +1 5.15287043 +1
S -6.91786671 +1 5.59447489 +1 2.03201752 +1
S 4.13507447 +1 -2.63512488 +1 1.42685626 +1
O 1.15855296 +1 -1.60125440 +1 5.17468910 +1
O -0.51618587 +1 -2.49999163 +1 6.15542381 +1
N 1.74101123 +1 -2.20880552 +1 2.69514478 +1
N 0.17384241 +1 -2.33610339 +1 5.15463053 +1
C 0.88098419 +1 -0.81849736 +1 0.08832753 +1
C 5.52894126 +1 -2.33558448 +1 -0.99366076 +1
C 0.56705488 +1 -2.91993042 +1 2.75007182 +1
C -0.18540961 +1 -3.01533372 +1 3.95143194 +1
C -1.34806001 +1 -3.82047407 +1 3.99141829 +1
C -1.76150210 +1 -4.52509513 +1 2.88638375 +1
C -1.03559885 +1 -4.41559962 +1 1.68409636 +1
C 0.09161473 +1 -3.63115080 +1 1.61175558 +1
C 2.47517909 +1 -2.06180464 +1 1.51950359 +1
C 2.10225192 +1 -1.48090537 +1 0.32361132 +1
C 3.12779239 +1 -1.55374674 +1 -0.68085308 +1
C 4.28103497 +1 -2.13804014 +1 -0.24812585 +1
H 2.13046915 +1 -1.76261936 +1 3.55291001 +1
H 5.93503954 +1 -3.35785029 +1 -0.92490201 +1
H 6.33861346 +1 -1.66529527 +1 -0.63413774 +1
H 5.41538932 +1 -2.11241322 +1 -2.06796646 +1
H -1.91369938 +1 -3.87066530 +1 4.93013293 +1
H -2.63496363 +1 -5.17440121 +1 2.92778552 +1
H -1.37199634 +1 -4.97545438 +1 0.80507222 +1
H 0.63912304 +1 -3.55945199 +1 0.67105542 +1
H 2.95820155 +1 -1.17538932 +1 -1.68608861 +1
S 0.04394582 +1 1.62338083 +1 -2.92156856 +1
O -2.86237386 +1 0.61190823 +1 0.83224876 +1
O -4.54347475 +1 1.47876742 +1 1.83163651 +1
N -2.34696778 +1 1.20923415 +1 -1.67175321 +1
N -3.87129240 +1 1.31296722 +1 0.81879183 +1
N -4.20773279 +1 -0.72397765 +1 -4.47145593 +1
C -3.19934927 +1 -0.18101113 +1 -4.29235566 +1
C 1.48346457 +1 1.28788634 +1 -5.30669567 +1
C -3.55068942 +1 1.86970687 +1 -1.60642307 +1
C -4.27965163 +1 1.95547887 +1 -0.38926531 +1
C -5.46577510 +1 2.72365142 +1 -0.33152217 +1
C -5.92467040 +1 3.40284877 +1 -1.43446323 +1
C -5.22227198 +1 3.30343579 +1 -2.65114370 +1
C -4.07299680 +1 2.55273492 +1 -2.74081861 +1
C -1.61999927 +1 1.06038366 +1 -2.85005980 +1
C -1.97927448 +1 0.48077565 +1 -4.05074121 +1
C -0.93690744 +1 0.54250109 +1 -5.03917924 +1
C 0.21546464 +1 1.11566628 +1 -4.58962466 +1
H -1.95364156 +1 0.75316856 +1 -0.81869680 +1
H 1.90673809 +1 2.30199039 +1 -5.23481457 +1
H 2.27229812 +1 0.60655784 +1 -4.92232726 +1
H 1.39205939 +1 1.05625986 +1 -6.38132719 +1
H -6.01075173 +1 2.77334687 +1 0.61931561 +1
H -6.81507502 +1 4.02769020 +1 -1.37555924 +1
H -5.59254476 +1 3.84708029 +1 -3.52652142 +1
H -3.54193368 +1 2.49120137 +1 -3.69158526 +1
H -1.09074966 +1 0.16121200 +1 -6.04585703 +1
S -2.48832002 +1 -6.53752382 +1 -2.15319937 +1
O 0.41480047 +1 -7.58373422 +1 -5.91326689 +1
O 2.09682577 +1 -6.71510459 +1 -6.91015551 +1
N -0.09977332 +1 -6.99897914 +1 -3.40883740 +1
N 1.42269375 +1 -6.88103586 +1 -5.89854539 +1
N 1.71781460 +1 -8.98451966 +1 -0.63943731 +1
C 0.72213490 +1 -8.41422484 +1 -0.80284523 +1
C -3.92803258 +1 -6.86353836 +1 0.23102804 +1
C 1.09532150 +1 -6.32475617 +1 -3.47470195 +1
C 1.82884478 +1 -6.23985025 +1 -4.68923088 +1
C 3.01900287 +1 -5.47735695 +1 -4.73998649 +1
C 3.47475372 +1 -4.79959102 +1 -3.63498330 +1
C 2.76366401 +1 -4.89285032 +1 -2.42284881 +1
C 1.61168372 +1 -5.63934788 +1 -2.33858284 +1
C -0.83553149 +1 -7.13115934 +1 -2.23320647 +1
C -0.48361051 +1 -7.72482438 +1 -1.03681378 +1
C -1.52010139 +1 -7.64786570 +1 -0.04408012 +1
C -2.66337213 +1 -7.05212814 +1 -0.48796516 +1
H -0.51133397 +1 -7.42236934 +1 -4.26990682 +1
H -4.33651616 +1 -5.84308385 +1 0.16315098 +1
H -4.72702595 +1 -7.53145913 +1 -0.15602795 +1
H -3.83897459 +1 -7.09834543 +1 1.30493549 +1
H 3.56932211 +1 -5.43319007 +1 -5.68770419 +1
H 4.36985597 +1 -4.18158362 +1 -3.68739824 +1
H 3.12979360 +1 -4.34803661 +1 -1.54679349 +1
H 1.07361964 +1 -5.69889336 +1 -1.39169178 +1
H -1.36726569 +1 -8.03508449 +1 0.96069244 +1
Tv 0.05373355 +1 -16.23906024 +1 -0.08462725 +1
Tv 0.20357312 +1 0.00472849 +1 -8.49174758 +1
Tv 8.43654989 +1 -0.07833899 +1 0.25394127 +1