SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:09:00 2021
No. of days remaining = 364
Empirical Formula: C44 H52 N8 O2 = 106 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-(2,6-Dimethyl-4-N,N-diethylaminophenylimino)-3-methyl-1-phenyl-2-pyrazolin-5-oe (MEPMPZ10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 8.94182 KCAL/MOL = 37.41256 KJ/MOL
H.o.F. per unit cell = 4.47091 KCAL, for 2 unit cells, unit cell = C22 H26 N4 O1
TOTAL ENERGY = -8184.80223 EV
ELECTRONIC ENERGY = -26914542.87771 EV
CORE-CORE REPULSION = 26906358.07548 EV
VOLUME OF UNIT CELL = 933.381 CUBIC ANGSTROMS
DENSITY = 1.290 GRAMS/CC
A = 12.521 ANGSTROMS
B = 8.848 ANGSTROMS
C = 8.871 ANGSTROMS
ALPHA = 75.988 DEGREES
BETA = 87.891 DEGREES
GAMMA = 100.745 DEGREES
GRADIENT NORM = 13.56229 = 1.31729 PER ATOM
NO. OF FILLED LEVELS = 140
IONIZATION POTENTIAL = 8.606241 EV
HOMO LUMO ENERGIES (EV) = -8.606 -1.903
MOLECULAR WEIGHT = 724.9472
Pressure required to constrain translation vectors
Tv( 107) Pressure: 0.58 GPa
Tv( 108) Pressure: 0.35 GPa
Tv( 109) Pressure: 0.20 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 3 MINUTES AND 45.223 SECONDS
COMPUTATION TIME = 3 MINUTES AND 42.847 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-(2,6-Dimethyl-4-N,N-diethylaminophenylimino)-3-methyl-1-phenyl-2-pyrazolin-5-oe (MEPMPZ10)
O 0.04793286 +1 -0.33350787 +1 -0.19320027 +1
C -1.73320827 +1 -2.57409535 +1 0.11706390 +1
C 1.01356111 +1 2.73325542 +1 0.09803581 +1
C 1.84945950 +1 2.02053137 +1 -0.79319413 +1
C 3.21116618 +1 1.94013492 +1 -0.55271508 +1
C 3.79234484 +1 2.54524221 +1 0.58883346 +1
C 2.97502307 +1 3.40637064 +1 1.36700058 +1
C 1.62007455 +1 3.51793882 +1 1.11612207 +1
C 5.57083498 +1 -0.06572835 +1 0.59193450 +1
C 5.92071067 +1 1.36371443 +1 0.17075286 +1
C 5.65219107 +1 2.77292536 +1 2.19834846 +1
C -2.65942726 +1 1.94460007 +1 -0.18407541 +1
C 6.26190954 +1 4.17280662 +1 2.09988849 +1
C 1.33338304 +1 1.40196886 +1 -2.04392523 +1
C 0.79284713 +1 4.42794758 +1 1.95683005 +1
C -1.16852855 +1 1.81926610 +1 -0.13485376 +1
C -0.96016852 +1 0.32040994 +1 -0.20271029 +1
C -2.68222819 +1 -1.57733468 +1 -0.15141580 +1
C -4.03625248 +1 -1.91562841 +1 -0.30881693 +1
C -4.42948258 +1 -3.24256985 +1 -0.18777266 +1
C -3.49048259 +1 -4.23854452 +1 0.07759472 +1
C -2.14724205 +1 -3.89925034 +1 0.22256987 +1
H -3.25330806 +1 3.76817756 +1 -1.10985217 +1
H 5.77137208 +1 -0.23247519 +1 1.65992578 +1
H 4.50624165 +1 -0.28396056 +1 0.44102145 +1
H 5.78488513 +1 1.50211161 +1 -0.92931514 +1
H 6.99985234 +1 1.57356878 +1 0.36923680 +1
H 4.85954685 +1 2.74324004 +1 2.98102332 +1
H 6.41945159 +1 2.03702211 +1 2.53702866 +1
H 7.14324962 +1 4.17941766 +1 1.44873777 +1
H 5.53558483 +1 4.89657326 +1 1.70442180 +1
H 6.57038996 +1 4.52290208 +1 3.09412298 +1
H 3.83541601 +1 1.39446001 +1 -1.25572898 +1
H -4.47784319 +1 3.08210286 +1 -0.00434314 +1
H 3.41827369 +1 3.99800474 +1 2.16561929 +1
H 0.01974951 +1 4.93892492 +1 1.35411737 +1
H 1.39432816 +1 5.22012394 +1 2.42718260 +1
H 0.26568269 +1 3.87508387 +1 2.74743414 +1
H 2.00183801 +1 1.60598161 +1 -2.89871706 +1
H 0.33757561 +1 1.77268365 +1 -2.32899102 +1
H 1.26741818 +1 0.30547545 +1 -1.94408703 +1
H -3.01398327 +1 3.87395490 +1 0.64694265 +1
H -4.76827788 +1 -1.13779131 +1 -0.52912799 +1
H -5.48206473 +1 -3.50270495 +1 -0.30359455 +1
H -3.80367887 +1 -5.27712704 +1 0.16673207 +1
H -1.40421636 +1 -4.67722097 +1 0.40784638 +1
H -0.67825268 +1 -2.33078404 +1 0.24984996 +1
H 6.14984950 +1 -0.80476813 +1 0.02851122 +1
N -2.26695811 +1 -0.23111005 +1 -0.31030941 +1
N -3.23829262 +1 0.76806635 +1 -0.26474302 +1
N -0.37391264 +1 2.80499875 +1 0.02453899 +1
N 5.11748399 +1 2.36574327 +1 0.88757565 +1
C -3.39528543 +1 3.21941361 +1 -0.15965108 +1
C -2.57523532 +1 -4.74523906 +1 3.54401266 +1
C -4.18326350 +1 1.05590033 +1 3.18446359 +1
C -6.98229738 +1 -4.22979266 +1 3.25342480 +1
C -7.81671392 +1 -3.50307821 +1 4.13371169 +1
C -9.17586198 +1 -3.40928861 +1 3.88270186 +1
C -9.75651575 +1 -4.01895728 +1 2.74338344 +1
C -8.94013446 +1 -4.88615640 +1 1.97113389 +1
C -7.58698326 +1 -5.00745720 +1 2.22989211 +1
C -11.52532958 +1 -1.40157300 +1 2.70935866 +1
C -11.88093359 +1 -2.82421167 +1 3.14592852 +1
C -11.61747435 +1 -4.25896248 +1 1.13596040 +1
C -3.30549447 +1 -3.46782274 +1 3.55359351 +1
C -12.19960726 +1 -5.67077609 +1 1.23982781 +1
C -7.30083769 +1 -2.88005194 +1 5.38261254 +1
C -6.76113642 +1 -5.92241520 +1 1.39284326 +1
C -4.79489084 +1 -3.33409052 +1 3.48768484 +1
C -4.99325952 +1 -1.83121821 +1 3.52509065 +1
C -3.25443725 +1 0.05387208 +1 3.49833262 +1
C -1.90552708 +1 0.38206804 +1 3.71292735 +1
C -1.49733081 +1 1.70550696 +1 3.60371747 +1
C -2.41733564 +1 2.70751713 +1 3.29716794 +1
C -3.75559072 +1 2.37812737 +1 3.09626887 +1
H -2.75202745 +1 -5.30151597 +1 4.48392013 +1
H -11.72402577 +1 -1.24716898 +1 1.63929689 +1
H -10.46055126 +1 -1.18445595 +1 2.85927540 +1
H -11.74643583 +1 -2.95015522 +1 4.24752379 +1
H -12.96079902 +1 -3.03062304 +1 2.94762504 +1
H -10.83072165 +1 -4.21365951 +1 0.34839777 +1
H -12.40155885 +1 -3.53933095 +1 0.80078139 +1
H -13.08745307 +1 -5.68980522 +1 1.88152835 +1
H -11.46559677 +1 -6.37785167 +1 1.65004194 +1
H -12.48978365 +1 -6.03590547 +1 0.24561249 +1
H -9.79881228 +1 -2.84993504 +1 4.57599060 +1
H -1.48729856 +1 -4.61111796 +1 3.42778457 +1
H -9.38209668 +1 -5.47548700 +1 1.17021251 +1
H -5.99457372 +1 -6.43866310 +1 1.99959241 +1
H -7.36495005 +1 -6.71035400 +1 0.91884061 +1
H -6.22621776 +1 -5.37519336 +1 0.60407304 +1
H -7.98843830 +1 -3.04925071 +1 6.22953503 +1
H -6.32133480 +1 -3.27678874 +1 5.68910508 +1
H -7.19963549 +1 -1.78810597 +1 5.26582054 +1
H -2.93109799 +1 -5.39073078 +1 2.71893820 +1
H -1.19049491 +1 -0.40115286 +1 3.96770331 +1
H -0.44883489 +1 1.95883286 +1 3.76256111 +1
H -2.09345062 +1 3.74361786 +1 3.21811982 +1
H -4.48396063 +1 3.16138293 +1 2.87854908 +1
H -5.23196361 +1 0.81784083 +1 3.00196979 +1
H -12.10226280 +1 -0.65321204 +1 3.26240586 +1
N -3.68484932 +1 -1.28860593 +1 3.64448924 +1
N -2.72018285 +1 -2.29416792 +1 3.62709178 +1
N -5.59536537 +1 -4.31673871 +1 3.34428441 +1
N -11.08193279 +1 -3.83880417 +1 2.44235674 +1
O -5.99581549 +1 -1.17017483 +1 3.48616558 +1
Tv 8.48163861 +1 7.40033155 +1 5.48425069 +1
Tv 5.24493559 +1 -5.16082070 +1 -4.91414432 +1
Tv 1.23123756 +1 4.66007498 +1 -7.44712261 +1