SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:05:44 2021
No. of days remaining = 363
Empirical Formula: C20 H20 O16 S4 Li4 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium naphthalene sulfonate
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1052.85137 KCAL/MOL = -4405.13013 KJ/MOL
H.o.F. per unit cell = -263.21284 KCAL, for 4 unit cells, unit cell = C5 H5 O4 S1 Li1
TOTAL ENERGY = -8200.06197 EV
ELECTRONIC ENERGY = -20445030.67089 EV
CORE-CORE REPULSION = 20436830.60892 EV
VOLUME OF UNIT CELL = 684.185 CUBIC ANGSTROMS
DENSITY = 1.632 GRAMS/CC
A = 7.932 ANGSTROMS
B = 8.102 ANGSTROMS
C = 10.749 ANGSTROMS
ALPHA = 82.074 DEGREES
BETA = 90.321 DEGREES
GAMMA = 90.203 DEGREES
GRADIENT NORM = 9.63524 = 1.20440 PER ATOM
NO. OF FILLED LEVELS = 112
IONIZATION POTENTIAL = 8.585005 EV
HOMO LUMO ENERGIES (EV) = -8.585 -0.326
MOLECULAR WEIGHT = 672.3684
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.16 GPa
Tv( 66) Pressure: 0.08 GPa
Tv( 67) Pressure: 0.24 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 5 MINUTES AND 24.549 SECONDS
COMPUTATION TIME = 5 MINUTES AND 22.303 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium naphthalene sulfonate
S 0.22709808 +1 -0.18082056 +1 0.01757782 +1
Li -4.25965430 +1 6.31827663 +1 -1.51152452 +1
O -1.83650271 +1 -3.29093275 +1 -2.78180111 +1
O -1.44332639 +1 -0.88293565 +1 -3.11165637 +1
O -3.26262516 +1 -1.66749242 +1 -1.63849279 +1
O -2.97211226 +1 7.31818497 +1 -3.19891750 +1
H -2.79042338 +1 8.25950122 +1 -3.26746199 +1
H -2.12425532 +1 6.85696018 +1 -3.17760867 +1
C 1.24514845 +1 0.15725207 +1 5.15269658 +1
C -0.10486960 +1 0.18619778 +1 5.39336443 +1
H -0.52665185 +1 0.23661687 +1 6.41188243 +1
C 1.74330040 +1 0.06619733 +1 3.81952520 +1
C 3.13799550 +1 0.01355532 +1 3.52534318 +1
H 3.88506085 +1 0.02141063 +1 4.32975325 +1
C 3.58705982 +1 -0.04889211 +1 2.23310014 +1
H 4.65741354 +1 -0.07359296 +1 2.01774696 +1
O -0.39368341 +1 1.17043029 +1 -0.07040146 +1
O -0.74740174 +1 -1.23702413 +1 0.30966375 +1
O 1.05684424 +1 -0.45609107 +1 -1.18558157 +1
C 1.32120549 +1 -0.08327860 +1 1.40169937 +1
C 2.67077644 +1 -0.09727815 +1 1.15824212 +1
H 3.09224993 +1 -0.15572986 +1 0.14003080 +1
C 0.82492536 +1 0.02324209 +1 2.73412019 +1
C -0.56924930 +1 0.09630906 +1 3.02587382 +1
H -1.31425234 +1 0.10493398 +1 2.21983504 +1
C -1.02028239 +1 0.16375010 +1 4.31712236 +1
H -2.09055886 +1 0.21097068 +1 4.52952721 +1
Li -2.22791712 +1 2.04501281 +1 -0.20803440 +1
O -3.49220351 +1 1.02976155 +1 1.52254093 +1
H -3.67727027 +1 0.08754639 +1 1.56445099 +1
H -4.34058391 +1 1.48951905 +1 1.49584727 +1
Li -2.54020048 +1 -2.12737659 +1 0.25352903 +1
Li 0.34453563 +1 0.00827950 +1 -3.08188420 +1
O -2.49487522 +1 3.81875643 +1 0.68812292 +1
O -4.00580109 +1 4.54244615 +1 -2.40031253 +1
O -3.74320612 +1 5.93772544 +1 0.45404578 +1
O -2.73945098 +1 2.43081931 +1 -2.18023311 +1
S -2.43589327 +1 -1.92899389 +1 -2.84691206 +1
S -2.45024651 +1 5.28122357 +1 0.78600221 +1
O -3.87161306 +1 -1.62202693 +1 1.70016033 +1
O -1.55031043 +1 -4.11736453 +1 0.99672864 +1
H -2.03231725 +1 -4.92935040 +1 1.17351936 +1
H -0.87208924 +1 -4.32203175 +1 0.34059913 +1
C -2.06992562 +1 5.68865422 +1 2.46260015 +1
C -2.85187329 +1 6.62798747 +1 3.08512323 +1
H -3.69806675 +1 7.12730793 +1 2.58147491 +1
C -0.97289548 +1 5.08810887 +1 3.14787381 +1
C -0.10519674 +1 4.14583969 +1 2.51966555 +1
H -0.23946776 +1 3.87363043 +1 1.46407795 +1
C -3.84904924 +1 1.42420696 +1 -6.17980036 +1
H -3.19369062 +1 0.69852231 +1 -6.66622212 +1
S -4.03448996 +1 3.08128998 +1 -2.51572382 +1
O 1.65477742 +1 -0.50044967 +1 -4.55563636 +1
C -4.40041536 +1 2.69202175 +1 -4.19996138 +1
C -3.61269930 +1 1.76050202 +1 -4.82742415 +1
H -2.77344988 +1 1.25200565 +1 -4.32166687 +1
C -5.49043650 +1 3.30278738 +1 -4.88777173 +1
C -6.34691612 +1 4.26056302 +1 -4.26695105 +1
H -6.20571155 +1 4.54760422 +1 -3.21575331 +1
C -2.59929822 +1 6.98493103 +1 4.42921048 +1
H -3.24010827 +1 7.72991364 +1 4.90588926 +1
O -0.66774774 +1 1.99371419 +1 -3.83336345 +1
H -0.19337072 +1 2.80649470 +1 -4.02457597 +1
H -1.34561197 +1 2.20252088 +1 -3.17857600 +1
Tv 6.79391685 +1 -2.96305669 +1 -2.82564966 +1
Tv 2.52892704 +1 7.50496424 +1 -1.70891540 +1
Tv 4.76730637 +1 2.13298462 +1 9.39486896 +1