SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:30:23 2021
No. of days remaining = 364
Empirical Formula: C56 H42 N6 Mg = 105 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(4-Picoline-N)-tetraphenylporphyrinato-magnesium (CULXEM)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 277.05083 KCAL/MOL = 1159.18068 KJ/MOL
H.o.F. per unit cell = 277.05083 KCAL, for 1 unit cells, unit cell = C56 H42 N6 Mg
TOTAL ENERGY = -8580.11603 EV
ELECTRONIC ENERGY = -37014755.15639 EV
CORE-CORE REPULSION = 37006175.04036 EV
VOLUME OF UNIT CELL = 997.558 CUBIC ANGSTROMS
DENSITY = 1.370 GRAMS/CC
A = 10.321 ANGSTROMS
B = 10.396 ANGSTROMS
C = 11.099 ANGSTROMS
ALPHA = 117.712 DEGREES
BETA = 108.447 DEGREES
GAMMA = 78.067 DEGREES
GRADIENT NORM = 16.69965 = 1.62972 PER ATOM
NO. OF FILLED LEVELS = 149
IONIZATION POTENTIAL = 8.144030 EV
HOMO LUMO ENERGIES (EV) = -8.144 -2.244
MOLECULAR WEIGHT = 823.2930
Pressure required to constrain translation vectors
Tv( 106) Pressure: 0.61 GPa
Tv( 107) Pressure: 0.31 GPa
Tv( 108) Pressure: 0.17 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 4 MINUTES AND 23.848 SECONDS
COMPUTATION TIME = 4 MINUTES AND 19.145 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(4-Picoline-N)-tetraphenylporphyrinato-magnesium (CULXEM)
Mg 0.45043717 +1 0.02065894 +1 0.58983613 +1
N -1.56539972 +1 -0.96415341 +1 0.88857224 +1
N -0.69212087 +1 1.91871229 +1 1.05507621 +1
N -0.53074419 +1 -3.99095971 +1 -8.74514564 +1
C -1.82847764 +1 -2.26909948 +1 0.60772709 +1
C -3.11568684 +1 -2.62154204 +1 1.30308713 +1
C -3.53909275 +1 -1.52044544 +1 1.96178893 +1
C -2.56105021 +1 -0.41606242 +1 1.69327114 +1
C -2.64297553 +1 0.87305836 +1 2.14793364 +1
C -1.79553889 +1 1.98761892 +1 1.80722537 +1
C -2.00048152 +1 3.39545282 +1 2.19569794 +1
C -0.99270314 +1 4.12397065 +1 1.62696891 +1
C -0.13270396 +1 3.19610986 +1 0.87989543 +1
C -1.04664840 +1 -3.13701315 +1 -0.14710394 +1
C -1.48374918 +1 -4.54054202 +1 -0.20173941 +1
C -0.84325223 +1 -5.48346116 +1 0.60786183 +1
C -1.29202074 +1 -6.80013285 +1 0.63346446 +1
C -2.36666185 +1 -7.18345384 +1 -0.16531998 +1
C -2.98435625 +1 -6.25480107 +1 -0.99992381 +1
C -2.54328847 +1 -4.93386097 +1 -1.02129213 +1
C -3.71252789 +1 1.17676560 +1 3.11566094 +1
C -4.94686030 +1 1.67422023 +1 2.69705024 +1
C -5.94126047 +1 1.94682850 +1 3.63375199 +1
C -5.70408056 +1 1.71471845 +1 4.98643770 +1
C -4.47052272 +1 1.22278781 +1 5.40445685 +1
C -3.47340976 +1 0.95153153 +1 4.47377902 +1
C -0.11501082 +1 -2.89116360 +1 -8.08813193 +1
C -0.05640169 +1 -2.84175855 +1 -6.69342518 +1
C -0.43603628 +1 -3.97199031 +1 -5.96281752 +1
C -0.84801286 +1 -5.11818150 +1 -6.65199819 +1
C -0.90666307 +1 -5.07805541 +1 -8.04306828 +1
C -0.40933234 +1 -3.97982372 +1 -4.48287929 +1
H -3.55417903 +1 -3.59518468 +1 1.24569945 +1
H -4.40337100 +1 -1.38331562 +1 2.58001937 +1
H -0.82439937 +1 5.17922720 +1 1.68141797 +1
H -2.51154647 +1 0.56066037 +1 4.80263503 +1
H -2.80180142 +1 3.73499403 +1 2.81794273 +1
H -6.47265282 +1 1.92468366 +1 5.72617362 +1
H -5.12891918 +1 1.84765234 +1 1.63687829 +1
H 0.00498236 +1 -5.18146959 +1 1.21873012 +1
H -6.90323543 +1 2.34720221 +1 3.30946250 +1
H -2.71866542 +1 -8.21409807 +1 -0.13891412 +1
H -4.28544927 +1 1.05359557 +1 6.46673938 +1
H -0.80466911 +1 -7.53005953 +1 1.28157626 +1
H 0.16957073 +1 -2.03822627 +1 -8.71846547 +1
H -1.27098833 +1 -5.92931431 +1 -8.63719460 +1
H -3.81361591 +1 -6.56245233 +1 -1.64138743 +1
H -3.01914331 +1 -4.21044830 +1 -1.68290500 +1
H 0.26889133 +1 -1.93612920 +1 -6.18740829 +1
H -1.13073615 +1 -6.02207145 +1 -6.11184361 +1
H -0.19600396 +1 -2.99167287 +1 -4.04511419 +1
H 0.36540340 +1 -4.67280086 +1 -4.10991686 +1
H -1.36714079 +1 -4.31614398 +1 -4.04780991 +1
N 1.64232182 +1 1.28387861 +1 -0.81834723 +1
N 0.73604889 +1 -1.62072718 +1 -0.91229360 +1
N -1.22377405 +1 0.25587837 +1 -2.78734750 +1
C 0.98406583 +1 3.49229982 +1 0.12367825 +1
C 0.12696808 +1 -2.81438404 +1 -0.87485245 +1
C 1.79909406 +1 2.64844500 +1 -0.67617510 +1
C 2.49327224 +1 0.81142128 +1 -1.76436906 +1
C 1.80763466 +1 -1.63027066 +1 -1.83021033 +1
C -1.76483756 +1 -0.78732926 +1 -3.44326354 +1
C -0.78724793 +1 1.30578507 +1 -3.50612010 +1
C 1.38111876 +1 4.91901370 +1 0.09407666 +1
C 0.89218024 +1 -3.74158217 +1 -1.75761363 +1
C 2.86914506 +1 3.05073431 +1 -1.56650251 +1
C 3.28043552 +1 1.92440111 +1 -2.25465070 +1
C 2.57069451 +1 -0.55953709 +1 -2.20224576 +1
C 1.89137102 +1 -3.02642759 +1 -2.33411681 +1
C -1.90575357 +1 -0.81508734 +1 -4.83564607 +1
H -2.09281607 +1 -1.62226830 +1 -2.81052685 +1
C -0.90509938 +1 1.37012990 +1 -4.89855821 +1
H -0.32093135 +1 2.11323885 +1 -2.92528240 +1
C 0.68102549 +1 5.81322353 +1 -0.71663480 +1
C 2.46053284 +1 5.35368624 +1 0.86251448 +1
H 0.65087489 +1 -4.77765576 +1 -1.85933737 +1
H 3.24378629 +1 4.04743810 +1 -1.65936037 +1
H 4.02146143 +1 1.85523584 +1 -3.01868471 +1
C 3.61921867 +1 -0.81839111 +1 -3.21306604 +1
H 2.63573075 +1 -3.35287182 +1 -3.03470497 +1
C -1.47033472 +1 0.28690334 +1 -5.57638700 +1
H -2.34951246 +1 -1.67516744 +1 -5.32635060 +1
H -0.56728513 +1 2.25462390 +1 -5.43381697 +1
C 1.08874556 +1 7.14206257 +1 -0.78345198 +1
H -0.17626846 +1 5.47188348 +1 -1.29340930 +1
C 2.84856786 +1 6.68978125 +1 0.81243690 +1
H 3.00123885 +1 4.64940885 +1 1.49374666 +1
C 4.84982495 +1 -1.34165920 +1 -2.81394279 +1
C 3.36835493 +1 -0.56752656 +1 -4.56358573 +1
C -1.60695976 +1 0.31686607 +1 -7.05623849 +1
C 2.16826065 +1 7.57738030 +1 -0.01849025 +1
H 0.56847303 +1 7.84074649 +1 -1.43849969 +1
H 3.70126631 +1 7.03575249 +1 1.40756945 +1
C 5.82286550 +1 -1.64136583 +1 -3.76430723 +1
H 5.04564507 +1 -1.52693970 +1 -1.75744052 +1
C 4.34394016 +1 -0.86701115 +1 -5.51078638 +1
H 2.41387602 +1 -0.14585103 +1 -4.87313090 +1
H -2.04570800 +1 -0.60429589 +1 -7.46881934 +1
H -2.26681255 +1 1.14094877 +1 -7.37925248 +1
H -0.64232534 +1 0.46917311 +1 -7.56113156 +1
H 2.48564067 +1 8.61835804 +1 -0.07658205 +1
C 5.56674758 +1 -1.40638425 +1 -5.11378769 +1
H 6.77158384 +1 -2.08606259 +1 -3.44735840 +1
H 4.14016740 +1 -0.69847058 +1 -6.57029994 +1
H 6.31144200 +1 -1.67355620 +1 -5.86288747 +1
Tv 7.11941496 +1 7.02491507 +1 2.54537287 +1
Tv 8.83876022 +1 -4.96635555 +1 -2.29953770 +1
Tv -5.38303489 +1 -3.04378261 +1 9.21669126 +1