SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:20:47 2021
No. of days remaining = 364
Empirical Formula: C14 H20 O14 F2 P2 S2 = 54 atoms
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -931.19212 KCAL/MOL = -3896.10782 KJ/MOL
H.o.F. per unit cell = -465.59606 KCAL, for 2 unit cells, unit cell = C7 H10 O7 F1 P1 S1
TOTAL ENERGY = -7768.03661 EV
ELECTRONIC ENERGY = -22530222.18975 EV
CORE-CORE REPULSION = 22522454.15314 EV
VOLUME OF UNIT CELL = 530.678 CUBIC ANGSTROMS
DENSITY = 1.804 GRAMS/CC
A = 8.391 ANGSTROMS
B = 9.085 ANGSTROMS
C = 7.888 ANGSTROMS
ALPHA = 103.853 DEGREES
BETA = 111.050 DEGREES
GAMMA = 96.879 DEGREES
GRADIENT NORM = 6.45541 = 0.87847 PER ATOM
NO. OF FILLED LEVELS = 98
IONIZATION POTENTIAL = 8.841460 EV
HOMO LUMO ENERGIES (EV) = -8.841 0.386
MOLECULAR WEIGHT = 576.3679
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.03 GPa
Tv( 56) Pressure: 0.41 GPa
Tv( 57) Pressure: -0.08 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 4 MINUTES AND 12.916 SECONDS
COMPUTATION TIME = 4 MINUTES AND 10.873 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
F -0.06601063 +1 -0.04599903 +1 0.04659500 +1
P -7.30819012 +1 1.18338372 +1 4.50584000 +1
F -4.30668621 +1 0.30926766 +1 -0.13950820 +1
O -2.03598905 +1 2.17812913 +1 5.53663034 +1
O -4.45327928 +1 2.77500649 +1 5.69349361 +1
O -3.64577186 +1 0.49922654 +1 6.32098039 +1
O -6.88848878 +1 2.66817984 +1 4.74245302 +1
O -8.24626529 +1 0.70796344 +1 5.66244061 +1
O -8.20107209 +1 1.14564314 +1 3.23535101 +1
C -4.86673322 +1 0.43950532 +1 3.41995391 +1
C -3.73549181 +1 1.16766927 +1 3.81028786 +1
C -2.79548211 +1 1.56734971 +1 2.85697553 +1
C -2.97876804 +1 1.30184247 +1 1.50403618 +1
C -4.10503331 +1 0.56655807 +1 1.14259895 +1
C -5.03107463 +1 0.09615550 +1 2.07243661 +1
C -5.93705591 +1 0.00138889 +1 4.39851425 +1
H -1.88621352 +1 2.11018356 +1 3.16163154 +1
H -2.28290011 +1 1.70493340 +1 0.76130733 +1
H -5.88162290 +1 -0.50013337 +1 1.73320066 +1
H -5.92596971 +1 2.74006587 +1 5.26820801 +1
H -9.11100976 +1 1.38284155 +1 5.66893177 +1
H -7.76465878 +1 1.72672314 +1 2.34526640 +1
H -5.51634869 +1 -0.20056246 +1 5.44257957 +1
H -6.35330655 +1 -1.01668574 +1 4.09372119 +1
S -0.91515553 +1 -1.43813034 +1 -5.55866379 +1
P 2.93600560 +1 -0.92388529 +1 -4.59345968 +1
O -2.33564681 +1 -1.92693393 +1 -5.62252896 +1
O 0.08330481 +1 -2.51302781 +1 -5.78701400 +1
O -0.73567634 +1 -0.24021757 +1 -6.41181496 +1
O 2.51413078 +1 -2.40811921 +1 -4.82928312 +1
O 3.87782075 +1 -0.45255137 +1 -5.74854366 +1
O 3.82494463 +1 -0.88491879 +1 -3.32040776 +1
C 0.49363864 +1 -0.17742097 +1 -3.51303265 +1
C -0.63622994 +1 -0.90815951 +1 -3.90190558 +1
C -1.57587837 +1 -1.30829605 +1 -2.94829701 +1
C -1.39227878 +1 -1.04130532 +1 -1.59581669 +1
C -0.26717645 +1 -0.30323753 +1 -1.23551642 +1
C 0.65700049 +1 0.16926590 +1 -2.16609067 +1
C 1.56459877 +1 0.25884412 +1 -4.49197701 +1
H -2.48495965 +1 -1.85205569 +1 -3.25204704 +1
H -2.08798290 +1 -1.44469226 +1 -0.85314836 +1
H 1.50595510 +1 0.76880779 +1 -1.82803824 +1
H 1.55276670 +1 -2.47890484 +1 -5.35818018 +1
H 4.73999189 +1 -1.13141706 +1 -5.75393194 +1
H 3.38565484 +1 -1.46785054 +1 -2.43195432 +1
H 1.14523681 +1 0.45732012 +1 -5.53684465 +1
H 1.98048858 +1 1.27786941 +1 -4.18989729 +1
O -7.34115221 +1 2.24443304 +1 1.14194503 +1
H -6.84307060 +1 3.08253140 +1 1.33316937 +1
H -8.14026815 +1 2.56184163 +1 0.63584180 +1
O 2.95875495 +1 -1.98698956 +1 -1.23238902 +1
H 2.46380950 +1 -2.82712280 +1 -1.42525498 +1
H 3.75815021 +1 -2.30243654 +1 -0.72503320 +1
S -3.45848028 +1 1.69608074 +1 5.46800941 +1
Tv -8.39046274 +1 0.07848416 +1 0.07851040 +1
Tv 0.99996422 +1 -9.02036032 +1 -0.42109726 +1
Tv 2.79239740 +1 2.53521796 +1 -6.92803811 +1