SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:03:10 2021
No. of days remaining = 364
Empirical Formula: C30 H14 F10 = 54 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
QERWUF
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -345.63856 KCAL/MOL = -1446.15174 KJ/MOL
H.o.F. per unit cell = -172.81928 KCAL, for 2 unit cells, unit cell = C15 H7 F5
TOTAL ENERGY = -8527.63715 EV
ELECTRONIC ENERGY = -22965003.01007 EV
CORE-CORE REPULSION = 22956475.37292 EV
VOLUME OF UNIT CELL = 638.591 CUBIC ANGSTROMS
DENSITY = 1.468 GRAMS/CC
A = 5.865 ANGSTROMS
B = 13.346 ANGSTROMS
C = 8.547 ANGSTROMS
ALPHA = 73.957 DEGREES
BETA = 91.659 DEGREES
GAMMA = 96.634 DEGREES
GRADIENT NORM = 4.96847 = 0.67612 PER ATOM
NO. OF FILLED LEVELS = 102
IONIZATION POTENTIAL = 8.939926 EV
HOMO LUMO ENERGIES (EV) = -8.940 -1.691
MOLECULAR WEIGHT = 564.4246
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.05 GPa
Tv( 56) Pressure: 0.20 GPa
Tv( 57) Pressure: 0.16 GPa
SCF CALCULATIONS = 37
WALL-CLOCK TIME = 2 MINUTES AND 42.843 SECONDS
COMPUTATION TIME = 2 MINUTES AND 41.414 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
QERWUF
F 4.96489414 +1 4.88214514 +1 -12.60932805 +1
H 0.09842096 +1 4.17663599 +1 -1.20622001 +1
F -3.89783105 +1 3.33689318 +1 9.46029613 +1
F 0.81310332 +1 1.35413529 +1 7.68905391 +1
F -3.30414217 +1 3.49327632 +1 6.86514414 +1
F 0.20442466 +1 1.20527137 +1 10.29038311 +1
F -2.16057780 +1 2.17692501 +1 11.20674668 +1
C 0.29144408 +1 3.57944449 +1 0.85963845 +1
C -2.74804611 +1 2.85776210 +1 9.03044747 +1
C -0.83919306 +1 2.50249256 +1 5.75512789 +1
H -0.23890402 +1 1.64714722 +1 5.41323363 +1
C -1.20723264 +1 2.45411440 +1 7.16289468 +1
C -1.86001323 +1 2.26662022 +1 9.92917310 +1
C -2.41699696 +1 2.94531206 +1 7.67237349 +1
C 0.56797014 +1 2.92762420 +1 3.17752174 +1
H 1.18619111 +1 2.48432436 +1 3.95816957 +1
C -0.68070961 +1 3.46927887 +1 3.49990393 +1
C 1.04469574 +1 2.97284365 +1 1.87287377 +1
H 2.01735148 +1 2.53858596 +1 1.64625995 +1
C -0.64515049 +1 1.76556955 +1 9.45378779 +1
C -0.97404820 +1 4.09552074 +1 1.18010108 +1
H -1.58412603 +1 4.55752119 +1 0.40174896 +1
C -0.33725454 +1 1.85822415 +1 8.09386861 +1
C -1.45666298 +1 4.04160349 +1 2.48367245 +1
H -2.44175866 +1 4.44626417 +1 2.71514005 +1
C -1.14748975 +1 3.47962706 +1 4.88667825 +1
H -1.74227904 +1 4.35447511 +1 5.16126369 +1
C 2.01677907 +1 3.31227795 +1 -0.91114948 +1
H 2.71513321 +1 2.84634692 +1 -0.20783174 +1
C 2.52048242 +1 3.43560865 +1 -2.27608723 +1
C 1.75664523 +1 4.02303166 +1 -3.29261144 +1
C 2.23296297 +1 4.06837392 +1 -4.59700901 +1
H 1.60962777 +1 4.49875097 +1 -5.38070447 +1
C 3.49017588 +1 3.54406597 +1 -4.91543497 +1
C 4.27548995 +1 2.98935090 +1 -3.89689071 +1
C 3.79393116 +1 2.93633233 +1 -2.59245803 +1
H 4.41132530 +1 2.49054759 +1 -1.81022262 +1
H 5.26657296 +1 2.59903531 +1 -4.12706384 +1
C 3.95123629 +1 3.53936463 +1 -6.30501419 +1
C 3.65943652 +1 4.53619250 +1 -7.15620352 +1
H 3.08447922 +1 5.40221804 +1 -6.80030324 +1
C 4.01844649 +1 4.59151395 +1 -8.56604790 +1
C 5.23499043 +1 4.11862083 +1 -9.07466404 +1
F 6.12979092 +1 3.58705493 +1 -8.26508294 +1
C 5.55963898 +1 4.20437825 +1 -10.43444271 +1
F 6.70825689 +1 3.72779108 +1 -10.86866331 +1
C 4.66460585 +1 4.78672165 +1 -11.33220072 +1
C 3.44283819 +1 5.26924233 +1 -10.85637005 +1
F 2.58300086 +1 5.81529401 +1 -11.69193260 +1
C 3.13672072 +1 5.16873058 +1 -9.49651324 +1
F 1.97603118 +1 5.64749480 +1 -9.09189376 +1
H 4.52333272 +1 2.65481619 +1 -6.59571641 +1
H 0.77661507 +1 4.44205118 +1 -3.06839852 +1
C 0.79594096 +1 3.70680034 +1 -0.50453816 +1
Tv -5.86321669 +1 0.00121023 +1 -0.14023160 +1
Tv 1.23357300 +1 3.05913523 +1 12.93145490 +1
Tv 0.23984547 +1 8.53415792 +1 0.39575570 +1