SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:01:14 2021
No. of days remaining = 363
Empirical Formula: C28 H22 N2 F12 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N,N-Dimethylaniline hexafluorobenzene (DMAFBZ01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -482.56174 KCAL/MOL = -2019.03832 KJ/MOL
H.o.F. per unit cell = -241.28087 KCAL, for 2 unit cells, unit cell = C14 H11 N1 F6
TOTAL ENERGY = -9693.94203 EV
ELECTRONIC ENERGY = -21138778.99977 EV
CORE-CORE REPULSION = 21129085.05773 EV
VOLUME OF UNIT CELL = 732.764 CUBIC ANGSTROMS
DENSITY = 1.392 GRAMS/CC
A = 7.281 ANGSTROMS
B = 11.974 ANGSTROMS
C = 8.928 ANGSTROMS
ALPHA = 81.877 DEGREES
BETA = 75.706 DEGREES
GAMMA = 98.599 DEGREES
GRADIENT NORM = 7.45286 = 0.93161 PER ATOM
NO. OF FILLED LEVELS = 114
IONIZATION POTENTIAL = 8.657051 EV
HOMO LUMO ENERGIES (EV) = -8.657 -1.394
MOLECULAR WEIGHT = 614.4760
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.03 GPa
Tv( 66) Pressure: 0.39 GPa
Tv( 67) Pressure: 0.26 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 1 MINUTE AND 54.762 SECONDS
COMPUTATION TIME = 1 MINUTE AND 53.906 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N,N-Dimethylaniline hexafluorobenzene (DMAFBZ01)
N 0.25920702 +1 -0.07465960 +1 0.04679668 +1
F -0.55082435 +1 4.16798304 +1 -8.16058563 +1
F -0.77077925 +1 1.69933869 +1 -7.04433547 +1
F -0.88795912 +1 1.43926751 +1 -4.34586640 +1
F -0.88816639 +1 3.64541719 +1 -2.76814826 +1
F -0.65852834 +1 6.11314078 +1 -3.88406067 +1
C -0.59114460 +1 5.17595112 +1 -6.03845311 +1
C -0.62434811 +1 4.04007370 +1 -6.85235446 +1
C -0.73316907 +1 2.77015768 +1 -6.27810560 +1
C -0.80620157 +1 2.63615858 +1 -4.88894058 +1
C -0.79156387 +1 3.77303801 +1 -4.07531969 +1
C -0.68019826 +1 5.04269911 +1 -4.64949845 +1
F -0.47416392 +1 6.37044247 +1 -6.58026951 +1
F 3.06339766 +1 -3.98837865 +1 2.24984110 +1
F 3.17967093 +1 -1.78444180 +1 3.82334458 +1
F 3.44510275 +1 0.67753944 +1 2.70032869 +1
F 3.57137517 +1 0.92818581 +1 0.00269883 +1
F 3.53286082 +1 -1.28429158 +1 -1.57063296 +1
F 3.25677423 +1 -3.74184974 +1 -0.44946081 +1
C 3.20345889 +1 -2.79827309 +1 1.70379413 +1
C 3.25693724 +1 -1.66077715 +1 2.51482449 +1
C 3.38988216 +1 -0.39486411 +1 1.93728381 +1
C 3.46748886 +1 -0.26627923 +1 0.54762880 +1
C 3.43290821 +1 -1.40485474 +1 -0.26304978 +1
C 3.29689888 +1 -2.67060375 +1 0.31461295 +1
C 3.02856665 +1 6.26540152 +1 -6.02073312 +1
C 2.96028475 +1 5.14946793 +1 -6.85134013 +1
C 2.79679420 +1 3.87633729 +1 -6.31914526 +1
C 2.69389838 +1 3.69116247 +1 -4.92518270 +1
C 2.75624791 +1 4.82785996 +1 -4.09315951 +1
C 2.91518901 +1 6.09354928 +1 -4.64287022 +1
C 2.77281561 +1 1.26054752 +1 -5.22335368 +1
C 2.71667161 +1 2.20431334 +1 -2.97371583 +1
N 2.39454138 +1 2.42233617 +1 -4.39573948 +1
H 3.16493590 +1 7.25704977 +1 -6.44142117 +1
H 3.03444811 +1 5.27300488 +1 -7.93214448 +1
H 2.73833535 +1 3.02647930 +1 -6.99132414 +1
H 2.67333647 +1 4.73232492 +1 -3.01399902 +1
H 2.94975218 +1 6.96244230 +1 -3.98513813 +1
H 3.82233395 +1 1.28385712 +1 -5.55370801 +1
H 2.61002231 +1 0.32370364 +1 -4.66489770 +1
H 2.12025001 +1 1.21521849 +1 -6.11287521 +1
H 3.79162728 +1 2.29306965 +1 -2.75135959 +1
H 2.16150014 +1 2.92313134 +1 -2.34662526 +1
H 2.37861585 +1 1.19718686 +1 -2.67035381 +1
C -0.41928867 +1 -3.90646180 +1 1.68359737 +1
C -0.33148995 +1 -2.78896108 +1 2.50981805 +1
C -0.15210705 +1 -1.51958351 +1 1.97430138 +1
C -0.05393238 +1 -1.33889016 +1 0.57943829 +1
C -0.13530089 +1 -2.47650719 +1 -0.24919076 +1
C -0.30805859 +1 -3.73846353 +1 0.30512775 +1
C -0.10209860 +1 1.09331688 +1 0.87420945 +1
C -0.07046939 +1 0.14258040 +1 -1.37396259 +1
H -0.56932266 +1 -4.89537657 +1 2.10673042 +1
H -0.40380812 +1 -2.90839133 +1 3.59030726 +1
H -0.08016932 +1 -0.66876102 +1 2.64423653 +1
H -0.05494039 +1 -2.38680902 +1 -1.32929354 +1
H -0.35754125 +1 -4.60779447 +1 -0.34949750 +1
H -1.15071022 +1 1.08591898 +1 1.20873263 +1
H 0.06913597 +1 2.02646628 +1 0.31275320 +1
H 0.55453611 +1 1.13485795 +1 1.76108214 +1
H -1.14840879 +1 0.06878875 +1 -1.58839027 +1
H 0.47062535 +1 -0.58655544 +1 -2.00199640 +1
H 0.27977241 +1 1.14373673 +1 -1.68287272 +1
Tv -7.24680634 +1 -0.55932787 +1 0.42860493 +1
Tv 0.96814646 +1 1.71057094 +1 -11.81126147 +1
Tv -2.88379581 +1 8.44448008 +1 -0.29230575 +1