SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:17:34 2021
No. of days remaining = 364
Empirical Formula: C24 H44 N8 Sb4 F24 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-ethyl-3-methylimidazolium hexafluoroantimonate (AQEYIE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1551.53453 KCAL/MOL = -6491.62047 KJ/MOL
H.o.F. per unit cell = -387.88363 KCAL, for 4 unit cells, unit cell = C6 H11 N2 Sb1 F6
TOTAL ENERGY = -16716.74130 EV
ELECTRONIC ENERGY = -29585992.65696 EV
CORE-CORE REPULSION = 29569275.91566 EV
VOLUME OF UNIT CELL = 1474.031 CUBIC ANGSTROMS
DENSITY = 1.563 GRAMS/CC
A = 14.132 ANGSTROMS
B = 9.984 ANGSTROMS
C = 10.785 ANGSTROMS
ALPHA = 88.937 DEGREES
BETA = 88.663 DEGREES
GAMMA = 104.243 DEGREES
GRADIENT NORM = 10.77470 = 1.05655 PER ATOM
NO. OF FILLED LEVELS = 184
IONIZATION POTENTIAL = 10.279799 EV
HOMO LUMO ENERGIES (EV) = -10.280 -1.955
MOLECULAR WEIGHT = 1387.6268
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.07 GPa
Tv( 106) Pressure: 0.22 GPa
Tv( 107) Pressure: 0.36 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 3 MINUTES AND 53.664 SECONDS
COMPUTATION TIME = 3 MINUTES AND 51.171 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-ethyl-3-methylimidazolium hexafluoroantimonate (AQEYIE)
Sb 0.25119203 +1 0.14391829 +1 0.02731270 +1
F 0.85745668 +1 -1.52663572 +1 -0.71691346 +1
F -0.52825267 +1 0.61340589 +1 -1.67006440 +1
F 1.86446443 +1 1.07775110 +1 -0.45668127 +1
F -0.38290757 +1 1.73749810 +1 0.90717622 +1
F 1.04332558 +1 -0.34250521 +1 1.71722252 +1
F -1.43296073 +1 -0.68289617 +1 0.47384134 +1
Sb -2.21721742 +1 5.32609171 +1 -4.46728093 +1
F -1.36681911 +1 4.01094638 +1 -5.59414878 +1
F -0.75678074 +1 6.53773244 +1 -4.80595664 +1
F -3.24160548 +1 6.03891184 +1 -5.93420154 +1
F -3.02359596 +1 6.60219462 +1 -3.26275846 +1
F -3.62883819 +1 4.06533177 +1 -4.10391057 +1
F -1.20796701 +1 4.70487756 +1 -2.94573434 +1
Sb -6.43848407 +1 -2.31931737 +1 -5.94614882 +1
F -6.91244715 +1 -0.66486436 +1 -5.07927830 +1
F -5.42579950 +1 -2.81070073 +1 -4.38335496 +1
F -7.95373796 +1 -3.28351778 +1 -5.25252496 +1
F -5.93100068 +1 -3.89181232 +1 -6.94197257 +1
F -7.45488262 +1 -1.79171582 +1 -7.49611958 +1
F -4.84294924 +1 -1.48539930 +1 -6.63560277 +1
Sb -3.84370229 +1 -7.44176205 +1 -1.40319829 +1
F -4.78373879 +1 -6.04755639 +1 -0.45677214 +1
F -5.40042396 +1 -8.56857881 +1 -1.24469622 +1
F -3.10322158 +1 -8.13642437 +1 0.23330520 +1
F -2.94596861 +1 -8.81276286 +1 -2.42400720 +1
F -2.32986243 +1 -6.26295091 +1 -1.58304984 +1
F -4.55464991 +1 -6.83866419 +1 -3.09258985 +1
C -4.41876602 +1 -0.79201881 +1 0.32837672 +1
H -3.90199893 +1 -0.24939828 +1 1.11527339 +1
C -5.11430086 +1 -2.43632199 +1 -1.03944233 +1
H -5.19568303 +1 -3.42804765 +1 -1.45713567 +1
C -5.72127527 +1 -1.25308341 +1 -1.44842718 +1
H -6.40422091 +1 -1.06437678 +1 -2.26289239 +1
N -4.31553168 +1 -2.12961549 +1 0.05936691 +1
N -5.28890592 +1 -0.25220824 +1 -0.58333948 +1
C -5.66124765 +1 1.16165905 +1 -0.68347589 +1
H -5.64200797 +1 1.62749976 +1 0.33279705 +1
H -6.72549909 +1 1.22510659 +1 -1.02689175 +1
C -4.72577342 +1 1.87985656 +1 -1.64775134 +1
H -5.03393359 +1 2.92688526 +1 -1.79165362 +1
H -4.71866070 +1 1.41886247 +1 -2.64446562 +1
H -3.68611437 +1 1.89059909 +1 -1.29510657 +1
C -3.49731847 +1 -3.07641228 +1 0.79775529 +1
H -2.67966167 +1 -3.47626812 +1 0.16034776 +1
H -4.11209387 +1 -3.92279983 +1 1.16114850 +1
H -3.02053807 +1 -2.60072945 +1 1.68053191 +1
C 2.19922608 +1 6.15422712 +1 -3.37041269 +1
H 1.32825373 +1 6.42625609 +1 -2.77634600 +1
C 3.80028109 +1 4.94538014 +1 -4.38932959 +1
H 4.36265065 +1 4.07249239 +1 -4.68606836 +1
C 3.98566313 +1 6.28168483 +1 -4.73249558 +1
H 4.72820801 +1 6.74033651 +1 -5.36803924 +1
N 2.69328696 +1 4.88928522 +1 -3.54573865 +1
N 2.99449613 +1 7.01301050 +1 -4.08261463 +1
C 2.81465853 +1 8.46523673 +1 -4.18387019 +1
H 2.21211812 +1 8.82914887 +1 -3.31247514 +1
H 3.82202167 +1 8.94819278 +1 -4.10326920 +1
C 2.13305151 +1 8.82435330 +1 -5.49806769 +1
H 2.02585860 +1 9.91330692 +1 -5.60355378 +1
H 2.68388001 +1 8.46146892 +1 -6.37410753 +1
H 1.12018390 +1 8.39891538 +1 -5.57443396 +1
C 2.16114416 +1 3.69135386 +1 -2.91873514 +1
H 1.66211328 +1 3.03868591 +1 -3.66632391 +1
H 2.96996442 +1 3.10389971 +1 -2.43968861 +1
H 1.41756554 +1 3.94016769 +1 -2.13246697 +1
C -1.82757760 +1 -1.33544637 +1 -6.21888867 +1
H -2.34851671 +1 -1.87825333 +1 -7.00298043 +1
C -1.11827821 +1 0.31431995 +1 -4.86394362 +1
H -1.03887322 +1 1.30594075 +1 -4.44420201 +1
C -0.49280025 +1 -0.86446061 +1 -4.47028749 +1
H 0.21367967 +1 -1.05062802 +1 -3.67590921 +1
N -1.93547577 +1 0.00140433 +1 -5.94842657 +1
N -0.93567423 +1 -1.86956741 +1 -5.32496777 +1
C -0.56781115 +1 -3.28459258 +1 -5.21595686 +1
H -0.61114990 +1 -3.76330388 +1 -6.22511443 +1
H 0.50329073 +1 -3.34859850 +1 -4.89268480 +1
C -1.48636441 +1 -3.98625518 +1 -4.22304072 +1
H -1.17392554 +1 -5.03076782 +1 -4.06906420 +1
H -1.47394697 +1 -3.51006590 +1 -3.23363015 +1
H -2.53364707 +1 -4.00135161 +1 -4.55330224 +1
C -2.75919049 +1 0.94486430 +1 -6.68539666 +1
H -3.58496618 +1 1.32934188 +1 -6.05028804 +1
H -2.15407449 +1 1.80542516 +1 -7.03225813 +1
H -3.22039080 +1 0.47255149 +1 -7.57907581 +1
C 2.32299698 +1 -6.43757212 +1 -1.71209528 +1
H 3.18973966 +1 -6.72538706 +1 -2.30471651 +1
C 0.73326039 +1 -5.20536247 +1 -0.70031321 +1
H 0.17956227 +1 -4.32421012 +1 -0.41108786 +1
C 0.53023832 +1 -6.53799200 +1 -0.35553809 +1
H -0.21680275 +1 -6.98560229 +1 0.28103585 +1
N 1.84452724 +1 -5.16582686 +1 -1.53964312 +1
N 1.51329012 +1 -7.28436969 +1 -1.00136424 +1
C 1.67662764 +1 -8.73753803 +1 -0.88548807 +1
H 2.25486954 +1 -9.12150797 +1 -1.76457525 +1
H 0.66477744 +1 -9.21322589 +1 -0.94045351 +1
C 2.38006160 +1 -9.08569029 +1 0.42027320 +1
H 2.45795190 +1 -10.17490321 +1 0.55002952 +1
H 1.85992546 +1 -8.68807751 +1 1.30096081 +1
H 3.40627659 +1 -8.69002651 +1 0.45794209 +1
C 2.40262538 +1 -3.96608375 +1 -2.13939978 +1
H 2.90204426 +1 -3.33680826 +1 -1.37156788 +1
H 1.60452967 +1 -3.35757428 +1 -2.61203036 +1
H 3.14873811 +1 -4.20844487 +1 -2.92269907 +1
Tv 1.60189328 +1 -11.07596078 +1 8.62919332 +1
Tv -1.62916839 +1 7.69232476 +1 6.15298417 +1
Tv 10.59354648 +1 1.84869188 +1 0.81843983 +1