SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:17:35 2021
No. of days remaining = 364
Empirical Formula: C24 H44 N8 Nb4 F24 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Ethyl-3-methylimidazolium hexafluoroniobate-(MESBIW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1886.33884 KCAL/MOL = -7892.44169 KJ/MOL
H.o.F. per unit cell = -471.58471 KCAL, for 4 unit cells, unit cell = C6 H11 N2 Nb1 F6
TOTAL ENERGY = -16782.92112 EV
ELECTRONIC ENERGY = -37937260.00213 EV
CORE-CORE REPULSION = 37920477.08101 EV
VOLUME OF UNIT CELL = 1263.609 CUBIC ANGSTROMS
DENSITY = 1.672 GRAMS/CC
A = 9.681 ANGSTROMS
B = 10.195 ANGSTROMS
C = 12.805 ANGSTROMS
ALPHA = 89.031 DEGREES
BETA = 90.110 DEGREES
GAMMA = 90.276 DEGREES
GRADIENT NORM = 7.28124 = 0.71398 PER ATOM
NO. OF FILLED LEVELS = 184
IONIZATION POTENTIAL = 10.172036 EV
HOMO LUMO ENERGIES (EV) = -10.172 -0.015
MOLECULAR WEIGHT = 1272.2524
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.21 GPa
Tv( 106) Pressure: 0.20 GPa
Tv( 107) Pressure: 0.06 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 4 MINUTES AND 50.238 SECONDS
COMPUTATION TIME = 4 MINUTES AND 47.678 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Ethyl-3-methylimidazolium hexafluoroniobate-(MESBIW)
Nb 0.00829332 +1 -0.10929672 +1 -0.39819387 +1
F -0.33739233 +1 -1.36611018 +1 0.88492358 +1
F 1.32821358 +1 0.74331614 +1 0.53535889 +1
F -1.28984548 +1 0.92100721 +1 0.40017060 +1
F 0.13677753 +1 1.26065438 +1 -1.61801922 +1
F -1.22496524 +1 -0.79508370 +1 -1.56476170 +1
F 1.30227876 +1 -1.08022848 +1 -1.24822928 +1
Nb -6.46182432 +1 4.93169395 +1 5.01585570 +1
F -7.31667250 +1 6.09800150 +1 3.89724540 +1
F -5.23067611 +1 4.38457357 +1 3.78401092 +1
F -7.69839237 +1 3.67650599 +1 4.48931472 +1
F -5.75819363 +1 3.62137051 +1 6.09763992 +1
F -7.52396631 +1 5.31106046 +1 6.46368248 +1
F -5.28961313 +1 6.18894355 +1 5.63489456 +1
Nb -0.28321062 +1 7.86466154 +1 -0.46208202 +1
F 0.04498099 +1 9.19544795 +1 -1.67287999 +1
F -1.57111999 +1 8.76405791 +1 0.46741616 +1
F 1.08520432 +1 8.57564827 +1 0.53818685 +1
F -0.45555109 +1 6.56933390 +1 0.83228005 +1
F 0.92703554 +1 6.69368710 +1 -1.19325687 +1
F -1.55888667 +1 7.09496963 +1 -1.52049073 +1
Nb -6.43285087 +1 4.39583461 +1 -1.23120282 +1
F -5.56087012 +1 3.17722833 +1 -0.18193097 +1
F -7.66218948 +1 3.21495522 +1 -1.88551565 +1
F -5.22539842 +1 3.95905761 +1 -2.54894222 +1
F -7.10698304 +1 5.59889082 +1 -2.44716100 +1
F -5.36940462 +1 5.79303075 +1 -0.70656975 +1
F -7.63614465 +1 4.87836738 +1 0.05658738 +1
N -3.59885170 +1 0.79419464 +1 3.14563911 +1
N -3.81550059 +1 -0.81897715 +1 1.64845234 +1
C -4.83495370 +1 0.09869926 +1 1.41278864 +1
H -5.55984534 +1 -0.01679529 +1 0.62206590 +1
C -3.07294398 +1 1.60328092 +1 4.24801659 +1
H -2.59700405 +1 0.93059583 +1 5.00385721 +1
H -3.92713059 +1 2.10209372 +1 4.76742758 +1
C -3.06075548 +1 -0.38755611 +1 2.70460274 +1
H -2.19029039 +1 -0.88548943 +1 3.12193506 +1
C -2.07274459 +1 2.63116239 +1 3.72860501 +1
H -1.60996219 +1 3.17051487 +1 4.57249800 +1
H -2.54708693 +1 3.38066514 +1 3.08502475 +1
H -1.25324756 +1 2.16069823 +1 3.16746274 +1
C -4.69654987 +1 1.11511778 +1 2.35363154 +1
H -5.28695063 +1 2.00729517 +1 2.49763310 +1
C -3.60966256 +1 -2.04514073 +1 0.90001114 +1
H -2.74763859 +1 -2.62133505 +1 1.28527782 +1
H -3.41103194 +1 -1.82111706 +1 -0.17106368 +1
H -4.50977046 +1 -2.69028593 +1 0.95661416 +1
N 2.19900555 +1 4.57855410 +1 0.94402578 +1
N 1.95471428 +1 6.09546035 +1 2.53475698 +1
C 1.23447317 +1 4.97077633 +1 2.92767906 +1
H 0.68026860 +1 4.91803580 +1 3.85344400 +1
C 2.64268214 +1 3.90938180 +1 -0.28205591 +1
H 2.79247444 +1 4.67272492 +1 -1.08583776 +1
H 1.82612823 +1 3.23403573 +1 -0.63757641 +1
C 2.54500819 +1 5.84940981 +1 1.32519995 +1
H 3.18011021 +1 6.53210182 +1 0.76601500 +1
C 3.92794414 +1 3.12736899 +1 -0.02747466 +1
H 4.29162559 +1 2.67649671 +1 -0.96580523 +1
H 3.77992275 +1 2.31509599 +1 0.69447088 +1
H 4.73490050 +1 3.77590453 +1 0.34430475 +1
C 1.39345944 +1 4.01437078 +1 1.92923091 +1
H 1.00439804 +1 3.00938650 +1 1.86823311 +1
C 2.02824524 +1 7.34072453 +1 3.27775959 +1
H 2.67597743 +1 8.08100751 +1 2.77057892 +1
H 2.44390172 +1 7.16859505 +1 4.29391351 +1
H 1.01627365 +1 7.78364905 +1 3.38601876 +1
N -7.81584410 +1 -3.99200406 +1 0.82954719 +1
N -7.60496914 +1 -5.37953031 +1 -0.87811775 +1
C -6.59008910 +1 -5.68562309 +1 0.02428437 +1
H -5.87302487 +1 -6.47605690 +1 -0.14286548 +1
C -8.33975700 +1 -2.95085350 +1 1.71707808 +1
H -8.87230344 +1 -2.18001413 +1 1.10587961 +1
H -7.47935828 +1 -2.43149531 +1 2.20482757 +1
C -8.35389662 +1 -4.34857258 +1 -0.37986843 +1
H -9.22324285 +1 -3.89440633 +1 -0.84861425 +1
C -9.27417361 +1 -3.55890562 +1 2.75913622 +1
H -9.67819703 +1 -2.76997566 +1 3.41437874 +1
H -8.76139696 +1 -4.28650793 +1 3.40057858 +1
H -10.13604627 +1 -4.05792932 +1 2.29246002 +1
C -6.72485061 +1 -4.81315177 +1 1.10015172 +1
H -6.14125374 +1 -4.73599430 +1 2.00421094 +1
C -7.81053171 +1 -6.04300492 +1 -2.15221098 +1
H -8.69726323 +1 -5.64520077 +1 -2.68034240 +1
H -7.96585613 +1 -7.13334785 +1 -2.00423569 +1
H -6.92562044 +1 -5.90696900 +1 -2.80728570 +1
N -2.47898186 +1 1.95419169 +1 -3.22081726 +1
N -2.22579795 +1 3.27979127 +1 -1.46983016 +1
C -1.45782835 +1 3.81217238 +1 -2.50210044 +1
H -0.86900399 +1 4.70965493 +1 -2.39472417 +1
C -2.92130894 +1 0.85172390 +1 -4.07793699 +1
H -3.10110556 +1 -0.05537805 +1 -3.44887387 +1
H -2.09226483 +1 0.58720831 +1 -4.77918571 +1
C -2.85162406 +1 2.14784740 +1 -1.91549126 +1
H -3.53141365 +1 1.51775874 +1 -1.34737390 +1
C -4.18048263 +1 1.24425203 +1 -4.84419080 +1
H -4.55779316 +1 0.38570699 +1 -5.42393248 +1
H -3.99363792 +1 2.06211882 +1 -5.55067596 +1
H -4.99010024 +1 1.54822457 +1 -4.16566597 +1
C -1.62295595 +1 2.98133975 +1 -3.60624160 +1
H -1.20820344 +1 3.05852301 +1 -4.60056912 +1
C -2.32527608 +1 3.83682427 +1 -0.13288301 +1
H -2.96882532 +1 3.21776066 +1 0.52080417 +1
H -2.76018718 +1 4.86000492 +1 -0.16571095 +1
H -1.32182622 +1 3.90379206 +1 0.33401177 +1
Tv 1.42167416 +1 -7.11748101 +1 6.40630593 +1
Tv 0.06098462 +1 -6.77636555 +1 -7.61626231 +1
Tv 12.66226759 +1 1.32883168 +1 -1.37064107 +1