SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:17:27 2021
No. of days remaining = 364
Empirical Formula: C24 H44 N8 Ta4 F24 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Ethyl-3-methylimidazolium hexafluorotantalate (MESBOC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2046.17756 KCAL/MOL = -8561.20689 KJ/MOL
H.o.F. per unit cell = -511.54439 KCAL, for 4 unit cells, unit cell = C6 H11 N2 Ta1 F6
TOTAL ENERGY = -16708.48140 EV
ELECTRONIC ENERGY = -29621587.43349 EV
CORE-CORE REPULSION = 29604878.95209 EV
VOLUME OF UNIT CELL = 1411.133 CUBIC ANGSTROMS
DENSITY = 1.912 GRAMS/CC
A = 13.386 ANGSTROMS
B = 9.779 ANGSTROMS
C = 10.789 ANGSTROMS
ALPHA = 90.027 DEGREES
BETA = 87.885 DEGREES
GAMMA = 90.881 DEGREES
GRADIENT NORM = 10.80968 = 1.05998 PER ATOM
NO. OF FILLED LEVELS = 184
IONIZATION POTENTIAL = 10.045924 EV
HOMO LUMO ENERGIES (EV) = -10.046 -0.001
MOLECULAR WEIGHT = 1624.4184
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.20 GPa
Tv( 106) Pressure: 0.29 GPa
Tv( 107) Pressure: 0.30 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 4 MINUTES AND 30.340 SECONDS
COMPUTATION TIME = 4 MINUTES AND 27.742 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Ethyl-3-methylimidazolium hexafluorotantalate (MESBOC)
Ta 0.08085175 +1 0.83433602 +1 -0.29250716 +1
F -0.28091967 +1 -7.55567276 +1 -1.03617628 +1
F -1.14857178 +1 -5.18794953 +1 -0.77394681 +1
F 0.80747578 +1 -7.42313400 +1 1.29342929 +1
F -1.67015894 +1 -6.93706221 +1 1.04263056 +1
F -0.04896682 +1 -5.00214984 +1 1.53384677 +1
F 1.36791140 +1 -5.70512750 +1 -0.47046485 +1
Ta -0.17378722 +1 -6.28960001 +1 0.27402555 +1
Ta -0.48693114 +1 -3.41865034 +1 6.84650487 +1
F 0.65769751 +1 -2.36431049 +1 5.89948544 +1
F 0.80973691 +1 -4.67218748 +1 6.91663497 +1
F -1.75153352 +1 -2.12537939 +1 6.73067981 +1
F 0.08143531 +1 -2.68595697 +1 8.39489859 +1
F -1.61732371 +1 -4.48980887 +1 7.76103421 +1
F -1.10264267 +1 -4.08959485 +1 5.28260851 +1
F -1.38761643 +1 0.25973526 +1 0.62481816 +1
F 1.09499576 +1 -0.16472103 +1 0.81904251 +1
F -0.98450066 +1 1.81655035 +1 -1.38002879 +1
F -0.06531437 +1 -0.54658620 +1 -1.44340933 +1
F 1.55312055 +1 1.42302720 +1 -1.15943445 +1
F 0.17881237 +1 2.25498465 +1 0.82110117 +1
Ta -7.70893846 +1 -4.01326894 +1 5.07754218 +1
F -7.15538693 +1 -3.10352151 +1 6.55788413 +1
F -9.11356746 +1 -2.88341896 +1 4.97373743 +1
F -6.28815289 +1 -5.12718858 +1 5.22603588 +1
F -6.72511181 +1 -2.94283439 +1 4.01165673 +1
F -8.31078476 +1 -4.92719697 +1 3.63972046 +1
F -8.63364664 +1 -5.13318909 +1 6.15930735 +1
N 0.17809860 +1 1.26143834 +1 9.39539051 +1
C 2.25381774 +1 1.76912610 +1 8.72507737 +1
H 3.24865118 +1 1.77940380 +1 8.30367309 +1
N 1.67985827 +1 2.88476825 +1 9.32762871 +1
C 1.30915420 +1 0.74651167 +1 8.77079384 +1
H 1.36907498 +1 -0.26724985 +1 8.39608758 +1
C -1.08443175 +1 0.55348827 +1 9.62701888 +1
H -1.92983458 +1 1.28865179 +1 9.57810887 +1
H -1.25280488 +1 -0.17013905 +1 8.78843447 +1
C 0.41955470 +1 2.56662915 +1 9.74866890 +1
H -0.27373680 +1 3.22118614 +1 10.27101200 +1
C 2.31787350 +1 4.18338030 +1 9.45227644 +1
H 1.62268930 +1 4.94143154 +1 9.85524033 +1
H 3.19233653 +1 4.12871485 +1 10.13861236 +1
H 2.67905937 +1 4.53202418 +1 8.45911764 +1
C -1.06362203 +1 -0.16090757 +1 10.97369059 +1
H -2.06393930 +1 -0.57223181 +1 11.19902386 +1
H -0.82308466 +1 0.52336427 +1 11.79962591 +1
H -0.35458850 +1 -0.99786994 +1 10.99214766 +1
N 4.17940316 +1 -2.18010059 +1 4.12344691 +1
C 2.94148334 +1 -3.27360283 +1 2.61057200 +1
H 2.41083176 +1 -3.61107034 +1 1.73022107 +1
N 2.97891937 +1 -4.00785996 +1 3.79231624 +1
C 3.69566234 +1 -2.12192702 +1 2.82020818 +1
H 3.91939698 +1 -1.30732911 +1 2.14518467 +1
C 5.03808652 +1 -1.18054795 +1 4.76467890 +1
H 5.75371434 +1 -1.69496742 +1 5.45732226 +1
H 5.67057798 +1 -0.69291357 +1 3.97957818 +1
C 3.72440666 +1 -3.33029297 +1 4.71696088 +1
H 3.92505608 +1 -3.63747442 +1 5.74003862 +1
C 2.33838640 +1 -5.29577695 +1 3.99037760 +1
H 2.63397224 +1 -5.75798601 +1 4.94890819 +1
H 1.22906569 +1 -5.18403073 +1 3.99006885 +1
H 2.60662056 +1 -5.99072372 +1 3.16483931 +1
C 4.19698267 +1 -0.15461362 +1 5.51580808 +1
H 4.85203296 +1 0.57963311 +1 6.01731875 +1
H 3.59038131 +1 -0.62229600 +1 6.30520918 +1
H 3.52982273 +1 0.40604132 +1 4.85068341 +1
N -2.72670814 +1 -2.20314257 +1 3.17714367 +1
C -2.44551938 +1 -0.25703746 +1 4.25038142 +1
H -2.55750703 +1 0.65474210 +1 4.82179653 +1
N -1.21561698 +1 -0.70142127 +1 3.77291209 +1
C -3.39702349 +1 -1.20002756 +1 3.87122477 +1
H -4.46145484 +1 -1.22671948 +1 4.06309429 +1
C -3.34170713 +1 -3.41467264 +1 2.62813254 +1
H -2.57968190 +1 -4.23649556 +1 2.59928515 +1
H -4.14249072 +1 -3.76229044 +1 3.33269725 +1
C -1.39349282 +1 -1.88281615 +1 3.10823795 +1
H -0.62147408 +1 -2.47146588 +1 2.61652544 +1
C 0.04607064 +1 -0.00642332 +1 3.96103242 +1
H 0.90640817 +1 -0.63513637 +1 3.67053612 +1
H 0.07302406 +1 0.92350573 +1 3.34668465 +1
H 0.17097338 +1 0.28602570 +1 5.02680952 +1
C -3.90952636 +1 -3.14748683 +1 1.23840598 +1
H -4.30504740 +1 -4.08342124 +1 0.80581884 +1
H -3.14405184 +1 -2.77791638 +1 0.54174486 +1
H -4.73722003 +1 -2.42708234 +1 1.25403256 +1
N -3.01100205 +1 -1.84064682 +1 -3.97617141 +1
C -3.97021941 +1 -3.48395277 +1 -2.79421378 +1
H -4.26091457 +1 -4.21124368 +1 -2.04868448 +1
N -4.64842831 +1 -3.32829111 +1 -3.99983829 +1
C -2.93720077 +1 -2.54991412 +1 -2.78140964 +1
H -2.19431451 +1 -2.34709259 +1 -2.02208414 +1
C -2.12291890 +1 -0.74866589 +1 -4.38405296 +1
H -2.67157252 +1 -0.06764376 +1 -5.08523199 +1
H -1.87642693 +1 -0.12675447 +1 -3.48424489 +1
C -4.05132863 +1 -2.33457249 +1 -4.72366596 +1
H -4.34104926 +1 -1.99076792 +1 -5.71325862 +1
C -5.81210783 +1 -4.09676117 +1 -4.40575264 +1
H -6.22281606 +1 -3.73987440 +1 -5.36728412 +1
H -5.54688011 +1 -5.17132183 +1 -4.52727812 +1
H -6.60990062 +1 -4.02495109 +1 -3.63379850 +1
C -0.86076390 +1 -1.30254550 +1 -5.03684737 +1
H -0.25363977 +1 -0.47739075 +1 -5.44614387 +1
H -1.09067284 +1 -1.96883175 +1 -5.88128374 +1
H -0.22965495 +1 -1.85384087 +1 -4.32860503 +1
Tv 4.55441077 +1 -1.82356637 +1 -12.45411984 +1
Tv -6.72599372 +1 6.32471860 +1 -3.22420592 +1
Tv 7.10735746 +1 8.05587343 +1 0.99158610 +1