SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:17:52 2021
No. of days remaining = 364
Empirical Formula: C24 H56 N8 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Azetidine_(XATMOV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 26.88603 KCAL/MOL = 112.49115 KJ/MOL
H.o.F. per unit cell = 3.36075 KCAL, for 8 unit cells, unit cell = C3 H7 N1
TOTAL ENERGY = -5188.61592 EV
ELECTRONIC ENERGY = -15487372.70514 EV
CORE-CORE REPULSION = 15482184.08922 EV
VOLUME OF UNIT CELL = 730.925 CUBIC ANGSTROMS
DENSITY = 1.038 GRAMS/CC
A = 9.599 ANGSTROMS
B = 9.390 ANGSTROMS
C = 8.803 ANGSTROMS
ALPHA = 90.605 DEGREES
BETA = 89.033 DEGREES
GAMMA = 112.884 DEGREES
GRADIENT NORM = 10.26848 = 1.09462 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.481242 EV
HOMO LUMO ENERGIES (EV) = -9.481 1.919
MOLECULAR WEIGHT = 456.7600
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.33 GPa
Tv( 90) Pressure: 0.12 GPa
Tv( 91) Pressure: -0.31 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 3 MINUTES AND 49.063 SECONDS
COMPUTATION TIME = 3 MINUTES AND 44.767 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Azetidine_(XATMOV)
N -0.17103231 +1 -0.06940763 +1 -0.04406697 +1
C -1.52656324 +1 2.66342412 +1 3.28618090 +1
C -2.81226886 +1 3.52727377 +1 3.42581374 +1
C -3.13511957 +1 2.70603632 +1 4.70513816 +1
H -1.90414792 +1 0.96983183 +1 4.53489209 +1
H -0.58109413 +1 3.22267905 +1 3.33266992 +1
H -1.50208399 +1 2.00056919 +1 2.41346723 +1
H -2.62210154 +1 4.58807540 +1 3.61382541 +1
H -3.53147731 +1 3.43152694 +1 2.61479772 +1
H -3.18243463 +1 3.29150038 +1 5.63352795 +1
H -4.02393361 +1 2.07018316 +1 4.62606256 +1
N -1.81399719 +1 1.98346190 +1 4.60138183 +1
N 3.51415320 +1 -2.33924491 +1 -2.03757500 +1
C 3.23164063 +1 -1.72117704 +1 -0.69128345 +1
C 4.52993185 +1 -0.87003689 +1 -0.78367177 +1
C 4.83508885 +1 -1.61259550 +1 -2.11517492 +1
H 3.61677983 +1 -3.35512556 +1 -2.01298484 +1
H 2.29291012 +1 -1.14856804 +1 -0.71628171 +1
H 3.19170534 +1 -2.42734854 +1 0.14647753 +1
H 4.35609207 +1 0.20294428 +1 -0.89917747 +1
H 5.25112444 +1 -1.03367647 +1 0.01525956 +1
H 4.87033189 +1 -0.97486485 +1 -3.00911086 +1
H 5.72221134 +1 -2.25557021 +1 -2.08871837 +1
N 1.42880870 +1 1.34307170 +1 2.17072441 +1
C 1.09626178 +1 0.72013700 +1 3.50378786 +1
C 2.46612768 +1 -0.01596946 +1 3.53165978 +1
C 2.80022823 +1 0.71154649 +1 2.19887302 +1
H 1.45697620 +1 2.36368289 +1 2.19213529 +1
H 0.21576470 +1 0.06670888 +1 3.41728413 +1
H 0.93082273 +1 1.43173391 +1 4.32161379 +1
H 2.39811003 +1 -1.10325875 +1 3.44767319 +1
H 3.11107665 +1 0.23896994 +1 4.37145397 +1
H 2.93761254 +1 0.04990545 +1 1.33228165 +1
H 3.63455373 +1 1.41948937 +1 2.25886827 +1
N 0.38022026 +1 -3.06243817 +1 0.33967181 +1
C 0.72751233 +1 -3.74015403 +1 -0.96045445 +1
C -0.59562531 +1 -4.55591429 +1 -0.91439108 +1
C -0.95410448 +1 -3.76606097 +1 0.37578875 +1
H 0.29514354 +1 -2.04758011 +1 0.27105557 +1
H 1.64793811 +1 -4.33293464 +1 -0.85166073 +1
H 0.83957531 +1 -3.07238640 +1 -1.82298706 +1
H -0.45878288 +1 -5.62925703 +1 -0.76106383 +1
H -1.26624841 +1 -4.39391092 +1 -1.75656341 +1
H -1.04247950 +1 -4.37260812 +1 1.28749168 +1
H -1.82933436 +1 -3.11258153 +1 0.28721810 +1
N -2.29423896 +1 -1.04638722 +1 4.16963417 +1
C -1.88279037 +1 -1.44250181 +1 2.77367119 +1
C -3.34793118 +1 -1.83422066 +1 2.42699053 +1
C -3.70891355 +1 -1.49071009 +1 3.90134365 +1
H -1.81806995 +1 -1.57503387 +1 4.90431948 +1
H -1.48665315 +1 -0.57675516 +1 2.22347225 +1
H -1.15242319 +1 -2.25893203 +1 2.71273950 +1
H -3.82871509 +1 -1.20006391 +1 1.68172653 +1
H -3.49471983 +1 -2.87671492 +1 2.14308404 +1
H -4.40549980 +1 -0.64919333 +1 4.02173762 +1
H -4.05453440 +1 -2.33942880 +1 4.50248085 +1
N 3.97872092 +1 3.44676489 +1 -1.60100448 +1
C 3.62107725 +1 3.04660239 +1 -0.19207607 +1
C 5.11040886 +1 2.72392929 +1 0.12181584 +1
C 5.42097533 +1 3.08169999 +1 -1.36050524 +1
H 3.51367843 +1 2.88765918 +1 -2.32030377 +1
H 3.20399227 +1 3.90222457 +1 0.35902594 +1
H 2.92636849 +1 2.20242087 +1 -0.10426191 +1
H 5.57888839 +1 3.38099640 +1 0.85546395 +1
H 5.31171226 +1 1.68951081 +1 0.40155443 +1
H 6.06430343 +1 3.96309737 +1 -1.49550715 +1
H 5.80457055 +1 2.25354902 +1 -1.96654118 +1
N 2.03580292 +1 -4.45273666 +1 2.51751442 +1
C 1.64298102 +1 -4.08843548 +1 3.92748460 +1
C 3.11869253 +1 -3.73979073 +1 4.27459053 +1
C 3.45965198 +1 -4.04007989 +1 2.78625551 +1
H 1.56058112 +1 -3.89704981 +1 1.80159618 +1
H 1.23245629 +1 -4.96309108 +1 4.45255023 +1
H 0.93165082 +1 -3.25836589 +1 4.01966711 +1
H 3.59147037 +1 -4.41323207 +1 4.99045994 +1
H 3.29165361 +1 -2.71257782 +1 4.59597714 +1
H 4.13854528 +1 -4.89058132 +1 2.63212556 +1
H 3.81539881 +1 -3.17755466 +1 2.21112953 +1
C 0.20878901 +1 0.36353132 +1 -1.43656232 +1
C -1.27418381 +1 0.70977964 +1 -1.75758477 +1
C -1.60090821 +1 0.33940682 +1 -0.28174605 +1
H 0.30462457 +1 0.45203023 +1 0.69579824 +1
H 0.62912739 +1 -0.47699961 +1 -2.00747380 +1
H 0.91016128 +1 1.20553648 +1 -1.48699414 +1
H -1.74389638 +1 0.06530341 +1 -2.50138141 +1
H -1.46137670 +1 1.74890939 +1 -2.02843989 +1
H -2.27326940 +1 -0.52131359 +1 -0.15907230 +1
H -1.95715731 +1 1.17203838 +1 0.33546590 +1
Tv -9.58420422 +1 -0.03137002 +1 -0.53737013 +1
Tv 4.12982550 +1 0.07362611 +1 -8.43284437 +1
Tv -0.18264982 +1 8.80063590 +1 0.09092044 +1