SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:11:01 2021
No. of days remaining = 364
Empirical Formula: C16 P8 F48 = 72 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(Trifluoromethyl)diphosphane (HIRCEQ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2936.65235 KCAL/MOL = -12286.95345 KJ/MOL
H.o.F. per unit cell = -367.08154 KCAL, for 8 unit cells, unit cell = C2 P1 F6
TOTAL ENERGY = -25748.37115 EV
ELECTRONIC ENERGY = -90542373.83120 EV
CORE-CORE REPULSION = 90516625.46005 EV
VOLUME OF UNIT CELL = 176.307 CUBIC ANGSTROMS
DENSITY = 3.183 GRAMS/CC
A = 6.302 ANGSTROMS
B = 6.286 ANGSTROMS
C = 4.694 ANGSTROMS
ALPHA = 97.414 DEGREES
BETA = 88.575 DEGREES
GAMMA = 107.018 DEGREES
VOLUME OF CLUSTER = 705.22947 ANGSTROMS**3 = 424.699 CM**3/MOLE
GRADIENT NORM = 7.65695 = 0.90238 PER ATOM
NO. OF FILLED LEVELS = 220
IONIZATION POTENTIAL = 9.765381 EV
HOMO LUMO ENERGIES (EV) = -9.765 -3.354
MOLECULAR WEIGHT = 1351.8893
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.07 GPa
Tv( 74) Pressure: 0.06 GPa
Tv( 75) Pressure: 0.06 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 11 MINUTES AND 26.973 SECONDS
COMPUTATION TIME = 11 MINUTES AND 10.908 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(Trifluoromethyl)diphosphane (HIRCEQ)
P 0.65668168 +1 1.65026861 +1 -0.67700777 +1
C 2.30583370 +1 1.22168809 +1 0.24648357 +1
C 0.05269402 +1 3.41092034 +1 -0.08087913 +1
F 2.87040937 +1 2.29560466 +1 0.76639158 +1
F 3.13221930 +1 0.67470894 +1 -0.62418910 +1
F 2.10390166 +1 0.35835391 +1 1.22434688 +1
F 0.65285420 +1 3.76372002 +1 1.03140354 +1
F 0.33374486 +1 4.24104217 +1 -1.05315867 +1
F -1.25447443 +1 3.36975290 +1 0.08680478 +1
P 2.51250237 +1 5.05363773 +1 -2.54154086 +1
C 2.20231675 +1 6.02999465 +1 -0.91773417 +1
F 0.91355154 +1 6.29536177 +1 -1.08087238 +1
F 2.36265665 +1 5.11323468 +1 0.02815929 +1
F 2.70175675 +1 7.18207522 +1 -0.37487520 +1
C 2.82465702 +1 3.28730710 +1 -2.26441274 +1
F 3.12317186 +1 2.65440168 +1 -3.44076406 +1
F 1.71906473 +1 2.67477663 +1 -1.75111616 +1
F 3.79059517 +1 3.06646109 +1 -1.39548603 +1
P -3.14420941 +1 4.38756561 +1 -2.99993641 +1
C -1.53328627 +1 5.25847628 +1 -2.80596340 +1
C -4.34030849 +1 5.57805802 +1 -3.83052903 +1
F -1.28129794 +1 5.72607774 +1 -1.60702326 +1
F -1.33385154 +1 6.29330380 +1 -3.65901569 +1
F -0.61470816 +1 4.35845381 +1 -3.11177152 +1
F -4.80959037 +1 6.53216591 +1 -3.04907553 +1
F -3.69060784 +1 6.13518010 +1 -4.83924351 +1
F -5.35580560 +1 4.89480124 +1 -4.32561716 +1
P -0.41511718 +1 7.72511601 +1 -4.30957551 +1
C -2.23092741 +1 8.50145160 +1 -4.25838328 +1
F -2.89153848 +1 8.34552103 +1 -5.38213504 +1
F -2.91195105 +1 7.99039923 +1 -3.25941218 +1
F -2.03755226 +1 9.78325678 +1 -4.02272159 +1
C 0.73948042 +1 6.08767086 +1 -4.77093827 +1
F 0.12208637 +1 5.30339958 +1 -5.65343015 +1
F 1.35528551 +1 5.57538328 +1 -3.68294161 +1
F 1.62527980 +1 6.82883848 +1 -5.41738905 +1
P -0.27172466 +1 4.09102204 +1 3.92140709 +1
C 1.53693171 +1 3.30941516 +1 3.86465649 +1
C -1.42466066 +1 5.73032059 +1 4.38381941 +1
F 2.19630540 +1 3.47084378 +1 4.98790475 +1
F 2.21442991 +1 3.81751208 +1 2.86165056 +1
F 1.34360245 +1 2.02664185 +1 3.63474596 +1
F -0.80455695 +1 6.50829614 +1 5.26991863 +1
F -2.03622525 +1 6.24245698 +1 3.29391178 +1
F -2.31294500 +1 4.98788356 +1 5.02484005 +1
P 2.45416115 +1 7.42678212 +1 2.60677209 +1
C 0.84531956 +1 6.55418747 +1 2.41333202 +1
F 0.59664366 +1 6.08253239 +1 1.21522885 +1
F 0.64594858 +1 5.52247962 +1 3.26959036 +1
F -0.07324123 +1 7.45611304 +1 2.71424322 +1
C 3.64308305 +1 6.23363670 +1 3.44258031 +1
F 4.10175825 +1 5.27672822 +1 2.65914187 +1
F 2.98826149 +1 5.68360190 +1 4.45117751 +1
F 4.66323963 +1 6.91028325 +1 3.93560141 +1
P -3.19647583 +1 6.75689970 +1 2.15380151 +1
C -2.88637629 +1 5.78014611 +1 0.53058907 +1
C -3.50982273 +1 8.52294129 +1 1.87289918 +1
F -1.59823316 +1 5.51139847 +1 0.69233808 +1
F -3.04341323 +1 6.69855638 +1 -0.41425506 +1
F -3.38870847 +1 4.62994574 +1 -0.01303298 +1
F -3.81505702 +1 9.15961846 +1 3.04618902 +1
F -2.39978197 +1 9.13246668 +1 1.36472897 +1
F -4.46842894 +1 8.73893694 +1 0.99474462 +1
P -1.33649178 +1 10.15907734 +1 0.29366338 +1
C -2.98891093 +1 10.60303159 +1 -0.61629811 +1
F -3.53547799 +1 9.54121424 +1 -1.17879616 +1
F -3.82685615 +1 11.10418206 +1 0.27053373 +1
F -2.80036488 +1 11.50933962 +1 -1.55682509 +1
C -0.73741329 +1 8.39704527 +1 -0.30731882 +1
F -1.33971919 +1 8.04438456 +1 -1.41828526 +1
F -1.01609567 +1 7.56508874 +1 0.66416042 +1
F 0.56986038 +1 8.43918766 +1 -0.47615448 +1
Tv -3.45846272 +1 -4.28086192 +1 3.07039314 +1
Tv -7.74341769 +1 6.04650591 +1 -7.84331743 +1
Tv -1.00189721 +1 5.74376707 +1 7.35894790 +1