SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:47:42 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) (QAXMEH12)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 153.44755 KCAL/MOL = 642.02455 KJ/MOL
H.o.F. per unit cell = 38.36189 KCAL, for 4 unit cells, unit cell = C12 H9 N3 O2 S1
TOTAL ENERGY = -11671.55827 EV
ELECTRONIC ENERGY = -36383300.21176 EV
CORE-CORE REPULSION = 36371628.65349 EV
VOLUME OF UNIT CELL = 1161.116 CUBIC ANGSTROMS
DENSITY = 1.483 GRAMS/CC
A = 8.417 ANGSTROMS
B = 12.003 ANGSTROMS
C = 11.719 ANGSTROMS
ALPHA = 90.453 DEGREES
BETA = 89.938 DEGREES
GAMMA = 101.292 DEGREES
GRADIENT NORM = 13.56440 = 1.30524 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 9.084264 EV
HOMO LUMO ENERGIES (EV) = -9.084 -1.564
MOLECULAR WEIGHT = 1037.1280
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.15 GPa
Tv( 110) Pressure: 0.32 GPa
Tv( 111) Pressure: 0.31 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 8 MINUTES AND 26.391 SECONDS
COMPUTATION TIME = 8 MINUTES AND 14.931 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) (QAXMEH12)
S -0.04129067 +1 -0.08136464 +1 0.03290062 +1
O -0.71955819 +1 7.69447294 +1 5.65586933 +1
O -1.48255410 +1 6.99944245 +1 7.52931702 +1
N 1.53674488 +1 3.03100038 +1 3.65744361 +1
N -0.85008423 +1 6.14726074 +1 3.53478314 +1
H -0.59808088 +1 7.10407065 +1 3.83736265 +1
N -1.35665374 +1 6.87606924 +1 6.31797710 +1
C 0.21886589 +1 5.65059096 +1 -1.62515771 +1
H 0.94341818 +1 4.95645592 +1 -2.08474345 +1
H 0.54721225 +1 6.66748125 +1 -1.92193700 +1
H -0.75045783 +1 5.46806595 +1 -2.12251989 +1
C 0.12856138 +1 5.48072356 +1 -0.17063465 +1
C 0.72585156 +1 4.52639647 +1 0.59730883 +1
H 1.37522642 +1 3.73516763 +1 0.23565360 +1
C 0.43970413 +1 4.65296299 +1 1.99967823 +1
C 1.03233660 +1 3.76820367 +1 2.91879468 +1
C -0.39312203 +1 5.71398246 +1 2.29300884 +1
C -1.67426836 +1 5.38053874 +1 4.32877462 +1
C -1.94515359 +1 5.74252386 +1 5.67405452 +1
C -2.83341216 +1 4.95271376 +1 6.43751490 +1
H -3.05669347 +1 5.25107909 +1 7.46764496 +1
C -3.42231336 +1 3.82864949 +1 5.90550362 +1
H -4.10519686 +1 3.23057664 +1 6.50943255 +1
C -3.14954485 +1 3.46335530 +1 4.57514726 +1
H -3.63434239 +1 2.58234254 +1 4.14663946 +1
C -2.29058605 +1 4.21531571 +1 3.80451130 +1
H -2.11356209 +1 3.94271103 +1 2.76314409 +1
S -0.82125109 +1 6.56858056 +1 0.81984924 +1
S 2.72148655 +1 0.64553678 +1 6.04431981 +1
O 2.68934921 +1 1.82211184 +1 1.22813387 +1
O 3.41104602 +1 1.12441589 +1 -0.66064209 +1
N 0.41947924 +1 -2.83894765 +1 3.10699129 +1
N 2.76803682 +1 0.23781982 +1 3.32043498 +1
H 2.55330257 +1 1.20869443 +1 3.04154916 +1
N 3.29446358 +1 0.99203613 +1 0.55036555 +1
C 1.66898765 +1 -0.28123537 +1 8.46642924 +1
H 0.93858982 +1 -0.96930295 +1 8.92230918 +1
H 1.34261773 +1 0.73724354 +1 8.75733156 +1
H 2.63260518 +1 -0.46379375 +1 8.97498339 +1
C 1.76543529 +1 -0.45358152 +1 7.01350154 +1
C 1.17114556 +1 -1.40041334 +1 6.23337759 +1
H 0.51908052 +1 -2.19138731 +1 6.58878325 +1
C 1.46936921 +1 -1.25924149 +1 4.83492626 +1
C 0.90053751 +1 -2.12252367 +1 3.88129042 +1
C 2.30901044 +1 -0.19767909 +1 4.56068802 +1
C 3.59368292 +1 -0.52785946 +1 2.52355267 +1
C 3.86222833 +1 -0.16172713 +1 1.17871306 +1
C 4.72967909 +1 -0.96283865 +1 0.40281447 +1
H 4.93628890 +1 -0.66953613 +1 -0.63257033 +1
C 5.32224376 +1 -2.08799678 +1 0.92986864 +1
H 6.00089762 +1 -2.68765694 +1 0.32293095 +1
C 5.06255465 +1 -2.45082289 +1 2.26346357 +1
H 5.55593571 +1 -3.32902327 +1 2.68911123 +1
C 4.20820865 +1 -1.69797352 +1 3.03907480 +1
H 4.03543720 +1 -1.97400078 +1 4.08034318 +1
O -0.15492314 +1 -1.20774428 +1 -4.82318506 +1
O 0.60414637 +1 -0.50246669 +1 -6.69465980 +1
N -2.39629608 +1 3.42980609 +1 -2.83484945 +1
N -0.01704809 +1 0.34040312 +1 -2.68779776 +1
H -0.28078674 +1 -0.61064923 +1 -2.99556153 +1
N 0.47936377 +1 -0.38560438 +1 -5.48220980 +1
C -1.08233000 +1 0.84007920 +1 2.47579657 +1
H -1.81253958 +1 1.53100394 +1 2.93034829 +1
H -1.40553477 +1 -0.17615900 +1 2.77845850 +1
H -0.11532738 +1 1.02764749 +1 2.97584508 +1
C -0.99498777 +1 1.00464657 +1 1.02068996 +1
C -1.60124135 +1 1.95112663 +1 0.24989692 +1
H -2.25225113 +1 2.73900454 +1 0.61346752 +1
C -1.31755745 +1 1.82100068 +1 -1.15269546 +1
C -1.90973296 +1 2.69627949 +1 -2.08072870 +1
C -0.47266560 +1 0.76890059 +1 -1.44329752 +1
C 0.80461163 +1 1.10579754 +1 -3.48642067 +1
C 1.06956838 +1 0.74564068 +1 -4.83379887 +1
C 1.95842749 +1 1.53455885 +1 -5.59776374 +1
H 2.17274229 +1 1.23935484 +1 -6.63084579 +1
C 2.55839855 +1 2.65168493 +1 -5.06285280 +1
H 3.24660040 +1 3.24514766 +1 -5.66466423 +1
C 2.29054973 +1 3.01561008 +1 -3.73102877 +1
H 2.78075476 +1 3.89223335 +1 -3.30020433 +1
C 1.42710942 +1 2.26768673 +1 -2.96172600 +1
H 1.24934490 +1 2.54005446 +1 -1.92034863 +1
S 4.64784387 +1 -5.96630364 +1 -5.19441235 +1
O 4.69818003 +1 -7.13613015 +1 -0.36770928 +1
O 3.96987855 +1 -6.43575092 +1 1.51832120 +1
N 6.95409705 +1 -2.48680785 +1 -2.26354733 +1
N 4.60884656 +1 -5.56187473 +1 -2.47047152 +1
H 4.83314145 +1 -6.53096804 +1 -2.18874950 +1
N 4.08858147 +1 -6.30711855 +1 0.30692680 +1
C 5.69951548 +1 -5.04519897 +1 -7.62074188 +1
H 6.43589858 +1 -4.36264550 +1 -8.07628451 +1
H 6.01543079 +1 -6.06765654 +1 -7.90973985 +1
H 4.73746008 +1 -4.85441161 +1 -8.12902063 +1
C 5.60278258 +1 -4.86963279 +1 -6.16844556 +1
C 6.20171098 +1 -3.92371906 +1 -5.39068365 +1
H 6.86287500 +1 -3.13982363 +1 -5.74575642 +1
C 5.90274279 +1 -4.06256537 +1 -3.99224612 +1
C 6.47921117 +1 -3.20174417 +1 -3.04186081 +1
C 5.06541407 +1 -5.12415534 +1 -3.71155484 +1
C 3.78261145 +1 -4.79672390 +1 -1.67217745 +1
C 3.51540416 +1 -5.15868610 +1 -0.32571789 +1
C 2.63993511 +1 -4.36441395 +1 0.44850214 +1
H 2.43285421 +1 -4.65665648 +1 1.48415368 +1
C 2.03615906 +1 -3.24609652 +1 -0.07972430 +1
H 1.35009587 +1 -2.65405960 +1 0.52716427 +1
C 2.29698660 +1 -2.88434641 +1 -1.41296694 +1
H 1.79674468 +1 -2.01174542 +1 -1.84201996 +1
C 3.15941664 +1 -3.63077604 +1 -2.18660077 +1
H 3.32866348 +1 -3.35086401 +1 -3.22755175 +1
Tv -8.40918234 +1 0.10563824 +1 -0.35094713 +1
Tv 2.84080326 +1 0.11936331 +1 -11.66179435 +1
Tv 0.12420411 +1 11.71624984 +1 0.24560896 +1