SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:31:01 2021
No. of days remaining = 364
Empirical Formula: C22 H48 N2 Te2 F14 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexamethylpiperidinium heptafluorotellurate (ROLSOA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -866.00955 KCAL/MOL = -3623.38396 KJ/MOL
H.o.F. per unit cell = -433.00478 KCAL, for 2 unit cells, unit cell = C11 H24 N1 Te1 F7
TOTAL ENERGY = -10761.72305 EV
ELECTRONIC ENERGY = -22539490.29185 EV
CORE-CORE REPULSION = 22528728.56880 EV
VOLUME OF UNIT CELL = 881.482 CUBIC ANGSTROMS
DENSITY = 1.623 GRAMS/CC
A = 8.776 ANGSTROMS
B = 12.618 ANGSTROMS
C = 8.523 ANGSTROMS
ALPHA = 86.832 DEGREES
BETA = 102.192 DEGREES
GAMMA = 107.140 DEGREES
GRADIENT NORM = 8.17879 = 0.87186 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.610515 EV
HOMO LUMO ENERGIES (EV) = -11.611 -4.075
MOLECULAR WEIGHT = 861.8122
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.14 GPa
Tv( 90) Pressure: 0.42 GPa
Tv( 91) Pressure: 0.05 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 2 MINUTES AND 45.234 SECONDS
COMPUTATION TIME = 2 MINUTES AND 44.254 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexamethylpiperidinium heptafluorotellurate (ROLSOA)
Te 0.34236422 +1 0.05996737 +1 -0.20510389 +1
F 1.03590061 +1 -1.38649597 +1 9.06801948 +1
F -0.72719900 +1 1.74685533 +1 9.56426865 +1
F 1.50965737 +1 0.96031111 +1 8.93358426 +1
F 0.78776224 +1 0.64618218 +1 11.06058004 +1
F -0.20460733 +1 0.05873175 +1 7.68271025 +1
F -0.45650168 +1 -1.22481460 +1 10.74467586 +1
F -1.77056734 +1 -0.34696125 +1 9.22887549 +1
Te 0.00466182 +1 0.06747578 +1 9.50995682 +1
F -0.57630505 +1 1.55912023 +1 0.32529200 +1
F 1.23824627 +1 -1.54187671 +1 -0.21916060 +1
F -1.27049825 +1 -0.71341732 +1 0.23056451 +1
F -0.26948111 +1 -0.68553134 +1 -1.76526159 +1
F 0.47400954 +1 -0.17991824 +1 1.61424035 +1
F 0.72700765 +1 1.31073110 +1 -1.50344598 +1
F 2.02045992 +1 0.70615983 +1 0.20137162 +1
N -1.48318228 +1 -5.30603540 +1 -0.16249516 +1
C -0.43443267 +1 -5.46165507 +1 2.20177287 +1
C -3.03899128 +1 -5.47655720 +1 1.90545238 +1
C -0.33582251 +1 -5.79054801 +1 0.69368927 +1
C -1.81384378 +1 -5.85516720 +1 2.75534591 +1
C -2.80890811 +1 -5.75768491 +1 0.40020601 +1
C -3.48457802 +1 -4.03264437 +1 2.16069930 +1
C -4.20837774 +1 -6.39667641 +1 2.32100844 +1
C -1.31930551 +1 -5.92757904 +1 -1.53100709 +1
C -0.07538213 +1 -4.00392446 +1 2.49556771 +1
C -1.45143325 +1 -3.82111542 +1 -0.35058197 +1
C 0.62870154 +1 -6.34758306 +1 2.88939563 +1
H -0.27569134 +1 -6.89954393 +1 0.57607820 +1
H 0.61346549 +1 -5.37172631 +1 0.28891387 +1
H -1.82438077 +1 -6.95704058 +1 2.91081683 +1
H -1.93675246 +1 -5.42203863 +1 3.77009790 +1
H -3.62593611 +1 -5.28592472 +1 -0.19283509 +1
H -2.89689634 +1 -6.85848125 +1 0.22263293 +1
H -2.65780412 +1 -3.31537931 +1 2.12690958 +1
H -3.93788531 +1 -3.93715259 +1 3.15940368 +1
H -4.24417862 +1 -3.70735294 +1 1.44046953 +1
H -4.42570319 +1 -6.29059544 +1 3.39242345 +1
H -3.98999587 +1 -7.45304087 +1 2.13138481 +1
H -5.13030053 +1 -6.14483420 +1 1.78257495 +1
H -1.40343954 +1 -7.02941795 +1 -1.48949585 +1
H -0.34111442 +1 -5.66774608 +1 -1.96691736 +1
H -2.10419549 +1 -5.56616073 +1 -2.21794405 +1
H -0.87820092 +1 -3.30213676 +1 2.24627527 +1
H 0.81802763 +1 -3.68439232 +1 1.94077497 +1
H 0.15093565 +1 -3.85375706 +1 3.55895834 +1
H -1.69784508 +1 -3.28927460 +1 0.58604500 +1
H -2.18095808 +1 -3.49754334 +1 -1.11331180 +1
H -0.44896029 +1 -3.49051881 +1 -0.66948436 +1
H 0.62510281 +1 -6.20072980 +1 3.97603084 +1
H 1.64016184 +1 -6.10260384 +1 2.54121000 +1
H 0.46379569 +1 -7.41460443 +1 2.70249857 +1
N -4.68451406 +1 0.37310859 +1 6.51433456 +1
C -5.66104408 +1 0.57281270 +1 4.11832344 +1
C -3.06683736 +1 0.56677833 +1 4.49756893 +1
C -5.80756018 +1 0.86698013 +1 5.63006723 +1
C -4.26249860 +1 0.96903874 +1 3.61797597 +1
C -3.34260198 +1 0.83216281 +1 5.99798517 +1
C -2.62409970 +1 -0.87632315 +1 4.23521143 +1
C -1.87584739 +1 1.47934095 +1 4.12667101 +1
C -4.89460984 +1 0.96962231 +1 7.88848131 +1
C -6.01921614 +1 -0.87407946 +1 3.77447230 +1
C -4.71866482 +1 -1.11397900 +1 6.67956163 +1
C -6.69462073 +1 1.47894640 +1 3.41117368 +1
H -5.87882441 +1 1.97190769 +1 5.77095704 +1
H -6.76644611 +1 0.43221140 +1 5.99428618 +1
H -4.24215175 +1 2.07412788 +1 3.48693140 +1
H -4.11005256 +1 0.55581126 +1 2.59933789 +1
H -2.54448837 +1 0.35684473 +1 6.61250792 +1
H -3.25968287 +1 1.93050078 +1 6.18929497 +1
H -3.45098708 +1 -1.59318139 +1 4.25928223 +1
H -2.16372997 +1 -0.96523655 +1 3.23914318 +1
H -1.86965841 +1 -1.20700175 +1 4.95892979 +1
H -1.61376099 +1 1.36603889 +1 3.06570964 +1
H -2.09693781 +1 2.53759044 +1 4.30279655 +1
H -0.97930949 +1 1.22436722 +1 4.70509355 +1
H -4.70920006 +1 2.05925975 +1 7.89330501 +1
H -5.92140030 +1 0.78898724 +1 8.24580028 +1
H -4.20088884 +1 0.51718002 +1 8.61816480 +1
H -5.22753017 +1 -1.58750058 +1 4.02641560 +1
H -6.92970066 +1 -1.20284475 +1 4.29473489 +1
H -6.21666898 +1 -0.99157485 +1 2.70093205 +1
H -4.51191617 +1 -1.63107702 +1 5.72520798 +1
H -3.96557578 +1 -1.45480061 +1 7.41090634 +1
H -5.71014461 +1 -1.44034285 +1 7.03221285 +1
H -6.63597047 +1 1.36699876 +1 2.32161980 +1
H -7.72137391 +1 1.22024301 +1 3.69981721 +1
H -6.54221209 +1 2.53986258 +1 3.63740661 +1
Tv 6.41915301 +1 5.16955044 +1 3.01333408 +1
Tv 2.82987814 +1 -2.85474657 +1 -11.96018189 +1
Tv -5.53620783 +1 5.65931809 +1 -3.15771604 +1