SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:30:54 2021
No. of days remaining = 364
Empirical Formula: C40 H48 N16 = 104 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
m-Aminopyridine (AMIPYR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 29.76976 KCAL/MOL = 124.55668 KJ/MOL
H.o.F. per unit cell = 3.72122 KCAL, for 8 unit cells, unit cell = C5 H6 N2
TOTAL ENERGY = -8540.72315 EV
ELECTRONIC ENERGY = -30146511.51954 EV
CORE-CORE REPULSION = 30137970.79639 EV
VOLUME OF UNIT CELL = 469.167 CUBIC ANGSTROMS
DENSITY = 1.332 GRAMS/CC
A = 6.343 ANGSTROMS
B = 5.169 ANGSTROMS
C = 14.903 ANGSTROMS
ALPHA = 91.463 DEGREES
BETA = 89.280 DEGREES
GAMMA = 106.180 DEGREES
VOLUME OF CLUSTER = 938.33361 ANGSTROMS**3 = 565.077 CM**3/MOLE
GRADIENT NORM = 12.06968 = 1.18353 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.149462 EV
HOMO LUMO ENERGIES (EV) = -9.149 -0.793
MOLECULAR WEIGHT = 752.9264
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.01 GPa
Tv( 106) Pressure: 0.02 GPa
Tv( 107) Pressure: -0.02 GPa
SCF CALCULATIONS = 394
WALL-CLOCK TIME = 1 HOUR 6 MINUTES AND 19.703 SECONDS
COMPUTATION TIME = 1 HOUR 4 MINUTES AND 51.791 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
m-Aminopyridine (AMIPYR)
N 0.14605838 +1 0.13594588 +1 -0.19259274 +1
C 1.18326607 +1 5.12801104 +1 1.79010732 +1
C 1.33183493 +1 4.36982597 +1 0.60986893 +1
C 0.20053277 +1 3.89843432 +1 -0.03486008 +1
C -1.06381480 +1 4.17655505 +1 0.49924556 +1
H -0.32134318 +1 5.97045181 +1 3.15252289 +1
H 2.31691964 +1 4.17572592 +1 0.19895338 +1
H 0.28546239 +1 3.32804827 +1 -0.96014336 +1
H -1.96696649 +1 3.80745869 +1 0.01440496 +1
H 3.21825938 +1 5.31805665 +1 2.23366001 +1
H 2.16329177 +1 6.15736479 +1 3.28693259 +1
N -1.22408192 +1 4.90954098 +1 1.61837266 +1
N 2.27649440 +1 5.68754476 +1 2.40789498 +1
C -0.14162817 +1 5.37588864 +1 2.25019688 +1
C -3.22743356 +1 -2.08076281 +1 2.13116873 +1
C -1.90993720 +1 -2.32911668 +1 1.65150386 +1
C -1.77647846 +1 -3.10911361 +1 0.48400556 +1
C -2.91306393 +1 -3.62828977 +1 -0.11434712 +1
C -4.16751259 +1 -3.36230100 +1 0.44825596 +1
H -3.39711774 +1 -1.45410782 +1 3.01367901 +1
H -0.79907117 +1 -3.28268724 +1 0.04630781 +1
H -2.84085946 +1 -4.22522202 +1 -1.02372772 +1
H -5.07542374 +1 -3.77341411 +1 0.00863816 +1
H 0.12586649 +1 -2.14190958 +1 2.08495518 +1
H -0.91545182 +1 -1.27457634 +1 3.12050244 +1
N -4.31494829 +1 -2.58616515 +1 1.53997878 +1
N -0.80935099 +1 -1.74739819 +1 2.24018427 +1
C 0.84986251 +1 -7.04433102 +1 -0.35077874 +1
C 2.17633891 +1 -6.80261978 +1 -0.80910422 +1
C 2.32772153 +1 -6.08813666 +1 -2.01605240 +1
C 1.19663996 +1 -5.65330334 +1 -2.68641605 +1
C -0.07002115 +1 -5.91755038 +1 -2.14986140 +1
H 0.66707512 +1 -7.60913058 +1 0.56901625 +1
H 3.31512744 +1 -5.89651226 +1 -2.42379314 +1
H 1.28424215 +1 -5.11950288 +1 -3.63259737 +1
H -0.97274207 +1 -5.56767717 +1 -2.65063862 +1
H 4.21097661 +1 -6.97099186 +1 -0.35052462 +1
H 3.14617440 +1 -7.76091844 +1 0.73823485 +1
N -0.23188999 +1 -6.60868205 +1 -1.00505818 +1
N 3.26735158 +1 -7.32315328 +1 -0.15544636 +1
C -2.26919500 +1 0.46548413 +1 -0.35468879 +1
C -0.94449000 +1 0.68320828 +1 -0.82894909 +1
C -0.79454165 +1 1.40327947 +1 -2.03230633 +1
C -1.92335273 +1 1.89204139 +1 -2.66919800 +1
C -3.18665284 +1 1.66266919 +1 -2.10918654 +1
H -2.45182138 +1 -0.11346709 +1 0.55628925 +1
H 0.19034279 +1 1.56057759 +1 -2.46126490 +1
H -1.83564995 +1 2.44093518 +1 -3.60658956 +1
H -4.08733672 +1 2.05969988 +1 -2.57755242 +1
H 1.08653157 +1 0.50684610 +1 -0.36758535 +1
H 0.01869335 +1 -0.30331161 +1 0.70026976 +1
N -3.34924699 +1 0.94503380 +1 -0.98066847 +1
N 1.98014269 +1 0.11057912 +1 -5.03116143 +1
C 3.01851818 +1 5.07654408 +1 -3.06642759 +1
C 3.16578243 +1 4.35568549 +1 -4.26922645 +1
C 2.03447607 +1 3.87449500 +1 -4.90869259 +1
C 0.77084377 +1 4.12419688 +1 -4.35989073 +1
H 1.51472309 +1 5.84165022 +1 -1.66008944 +1
H 4.14950392 +1 4.19068436 +1 -4.69682638 +1
H 2.11817435 +1 3.31291258 +1 -5.83914031 +1
H -0.13376722 +1 3.76022730 +1 -4.84584140 +1
H 5.05014282 +1 5.27769326 +1 -2.61105093 +1
H 3.97403821 +1 6.05714646 +1 -1.52854972 +1
N 0.61202006 +1 4.82655412 +1 -3.22100391 +1
N 4.10498648 +1 5.63422261 +1 -2.43136014 +1
C 1.69472094 +1 5.28559760 +1 -2.58558453 +1
C -1.38825400 +1 -2.16922258 +1 -2.72119403 +1
C -0.06895542 +1 -2.37729848 +1 -3.21491864 +1
C 0.07044852 +1 -3.11300767 +1 -4.40933705 +1
C -1.06100663 +1 -3.64234215 +1 -5.01073005 +1
C -2.31715501 +1 -3.41455480 +1 -4.43587151 +1
H -1.56329652 +1 -1.57651182 +1 -1.81728043 +1
H 1.04860619 +1 -3.25216118 +1 -4.85888538 +1
H -0.98359132 +1 -4.22268106 +1 -5.93014202 +1
H -3.22198114 +1 -3.82612405 +1 -4.88182629 +1
H 1.96149400 +1 -2.18419174 +1 -2.76261154 +1
H 0.89490460 +1 -1.38153282 +1 -1.69296938 +1
N -2.47140236 +1 -2.67173470 +1 -3.32167698 +1
N 1.02226552 +1 -1.80424572 +1 -2.59823460 +1
C 2.69837276 +1 -7.05694034 +1 -5.18034195 +1
C 4.02222621 +1 -6.83785530 +1 -5.65695851 +1
C 4.16706928 +1 -6.15851765 +1 -6.88518139 +1
C 3.03134184 +1 -5.75402516 +1 -7.56816880 +1
C 1.76730318 +1 -6.01806178 +1 -7.02600094 +1
H 2.52206904 +1 -7.57465562 +1 -4.23120834 +1
H 5.15140761 +1 -5.96477964 +1 -7.29837764 +1
H 3.10959417 +1 -5.24096637 +1 -8.52601945 +1
H 0.86043372 +1 -5.71395953 +1 -7.54824106 +1
H 6.05786984 +1 -7.02254572 +1 -5.20212467 +1
H 4.98381134 +1 -7.74266375 +1 -4.07233183 +1
N 1.61277078 +1 -6.65630944 +1 -5.84996368 +1
N 5.10950729 +1 -7.35202372 +1 -4.99152020 +1
C -0.42769506 +1 0.45662927 +1 -5.20167138 +1
C 0.89738301 +1 0.65288365 +1 -5.68384168 +1
C 1.04988853 +1 1.34038315 +1 -6.90625869 +1
C -0.07954076 +1 1.79375083 +1 -7.56876979 +1
C -1.34544083 +1 1.55748308 +1 -7.01779068 +1
H -0.60988240 +1 -0.07294293 +1 -4.26036708 +1
H 2.03585739 +1 1.50353503 +1 -7.32918907 +1
H 0.00708055 +1 2.32317412 +1 -8.51694102 +1
H -2.24795477 +1 1.90173975 +1 -7.52258038 +1
H 2.92779161 +1 0.44831094 +1 -5.22955619 +1
H 1.84745723 +1 -0.28472411 +1 -4.11497456 +1
N -1.50818575 +1 0.89572958 +1 -5.85571721 +1
Tv -6.33922444 +1 -0.00810456 +1 -0.23131911 +1
Tv 3.24114767 +1 -0.17919892 +1 -9.81539545 +1
Tv -0.20854463 +1 14.90184791 +1 0.05982907 +1