SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:17:13 2021
No. of days remaining = 365
Empirical Formula: C28 H48 O12 Hg2 I2 F12 K2 = 106 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1290.79433 KCAL/MOL = -5400.68350 KJ/MOL
H.o.F. per unit cell = -645.39717 KCAL, for 2 unit cells, unit cell = C14 H24 O6 Hg1 I1 F6 K1
TOTAL ENERGY = -13742.75486 EV
ELECTRONIC ENERGY = -30079482.75684 EV
CORE-CORE REPULSION = 30065740.00198 EV
VOLUME OF UNIT CELL = 1306.455 CUBIC ANGSTROMS
DENSITY = 1.955 GRAMS/CC
A = 9.707 ANGSTROMS
B = 8.299 ANGSTROMS
C = 16.267 ANGSTROMS
ALPHA = 88.035 DEGREES
BETA = 93.970 DEGREES
GAMMA = 90.064 DEGREES
GRADIENT NORM = 11.11276 = 1.07937 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 9.437872 EV
HOMO LUMO ENERGIES (EV) = -9.438 0.058
MOLECULAR WEIGHT = 1537.8464
Pressure required to constrain translation vectors
Tv( 107) Pressure: 0.21 GPa
Tv( 108) Pressure: 0.31 GPa
Tv( 109) Pressure: 0.19 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 3 MINUTES AND 59.367 SECONDS
COMPUTATION TIME = 3 MINUTES AND 57.071 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
Hg -0.29221410 +1 -0.29354293 +1 0.12718968 +1
I -2.09853321 +1 -1.72457778 +1 1.38704779 +1
F 2.33813987 +1 0.95999570 +1 0.62553828 +1
F 2.34414057 +1 -1.07072542 +1 1.11686156 +1
F 1.43711329 +1 0.30754061 +1 2.39774110 +1
F -2.43411268 +1 1.02784136 +1 -1.41007889 +1
F -1.44576955 +1 -0.33560087 +1 -2.64899895 +1
F -0.62423961 +1 1.53610960 +1 -2.24374412 +1
C 1.53562138 +1 0.00038916 +1 1.09797885 +1
C -1.20939388 +1 0.49319344 +1 -1.62930584 +1
Hg -9.60898154 +1 -6.77171699 +1 -1.02046007 +1
I -7.50133609 +1 -8.22482261 +1 -1.58699303 +1
F -12.37743026 +1 -6.23614724 +1 -1.82303566 +1
F -12.07605679 +1 -8.28426153 +1 -1.53950290 +1
F -11.35576916 +1 -7.34946817 +1 -3.26850094 +1
F -7.91034239 +1 -4.44003972 +1 -0.42680456 +1
F -8.60504159 +1 -5.24627889 +1 1.37468926 +1
F -9.82593990 +1 -4.02975158 +1 0.19812332 +1
C -11.43507285 +1 -7.18128022 +1 -1.94150841 +1
C -8.98223907 +1 -5.07364704 +1 0.10611948 +1
K -1.16470341 +1 -5.62101403 +1 0.77868903 +1
O 1.01397735 +1 -5.65817671 +1 2.73629095 +1
O 1.44780135 +1 -4.57634608 +1 0.00150839 +1
O -0.67439037 +1 -4.84981105 +1 -2.06206484 +1
O -3.40091730 +1 -4.82381652 +1 -0.93766223 +1
O -3.95804339 +1 -5.85623558 +1 1.75865235 +1
O -1.75316079 +1 -5.50600918 +1 3.76988210 +1
C -0.64325073 +1 -6.18704932 +1 4.34988916 +1
H -0.54977384 +1 -7.19365084 +1 3.91929964 +1
H -0.80465574 +1 -6.27036577 +1 5.44088318 +1
C 0.56670634 +1 -5.30391534 +1 4.04455541 +1
H 0.30158840 +1 -4.22894213 +1 4.07826166 +1
H 1.38931838 +1 -5.49854953 +1 4.75956775 +1
C 2.01233392 +1 -4.75153532 +1 2.26082572 +1
H 2.88239972 +1 -4.80725555 +1 2.93926955 +1
H 1.60763611 +1 -3.72086113 +1 2.25160164 +1
C 2.39532784 +1 -5.21520124 +1 0.85594076 +1
H 3.40951979 +1 -4.86256292 +1 0.58628103 +1
H 2.35448591 +1 -6.31256127 +1 0.74708858 +1
C 1.58707447 +1 -4.91693097 +1 -1.37461248 +1
H 1.43770534 +1 -6.00043642 +1 -1.52572599 +1
H 2.60514442 +1 -4.64578163 +1 -1.70748310 +1
C 0.52442751 +1 -4.07730061 +1 -2.08811348 +1
H 0.36724499 +1 -3.11335115 +1 -1.57305782 +1
H 0.79140606 +1 -3.89214334 +1 -3.14509562 +1
C -1.81318031 +1 -4.10051702 +1 -2.48920711 +1
H -1.67574867 +1 -3.82529437 +1 -3.55055129 +1
H -1.91385635 +1 -3.18266932 +1 -1.88013695 +1
C -3.01460518 +1 -5.02581886 +1 -2.29374756 +1
H -3.85278410 +1 -4.73737673 +1 -2.95400169 +1
H -2.75908811 +1 -6.08746691 +1 -2.46491373 +1
C -4.50454691 +1 -5.62381885 +1 -0.52541892 +1
H -4.22973205 +1 -6.69400196 +1 -0.53859882 +1
H -5.35596410 +1 -5.45154195 +1 -1.20889167 +1
C -4.81947786 +1 -5.12633440 +1 0.88665509 +1
H -4.62872558 +1 -4.04083039 +1 0.97766337 +1
H -5.86236246 +1 -5.35322746 +1 1.16811118 +1
C -3.98118907 +1 -5.35540644 +1 3.09311040 +1
H -5.00513015 +1 -5.45678774 +1 3.49330694 +1
H -3.68106602 +1 -4.29036853 +1 3.10458821 +1
C -2.98167181 +1 -6.22059877 +1 3.86575011 +1
H -3.26100386 +1 -6.31440593 +1 4.93010225 +1
H -2.88207530 +1 -7.22896845 +1 3.42307550 +1
K -8.78054989 +1 -2.15452567 +1 -1.59556029 +1
O -10.74572697 +1 -3.61338649 +1 -3.17263048 +1
O -11.58861822 +1 -1.44822527 +1 -1.31966393 +1
O -9.61779942 +1 -0.29916469 +1 0.57137147 +1
O -6.83938441 +1 -0.22411074 +1 -0.49573706 +1
O -5.91342240 +1 -2.25240753 +1 -2.42536590 +1
O -8.01709571 +1 -3.38331758 +1 -4.27232041 +1
C -8.90273543 +1 -4.49602450 +1 -4.37765329 +1
H -8.79932412 +1 -5.14481732 +1 -3.49697897 +1
H -8.64371284 +1 -5.07857402 +1 -5.28084245 +1
C -10.30077486 +1 -3.88859994 +1 -4.50017153 +1
H -10.28810262 +1 -2.95609377 +1 -5.09814159 +1
H -11.00700318 +1 -4.61012033 +1 -4.95597641 +1
C -11.95648489 +1 -2.85246537 +1 -3.16841414 +1
H -12.73857296 +1 -3.45021884 +1 -3.67162138 +1
H -11.80437418 +1 -1.89897995 +1 -3.70921082 +1
C -12.31720149 +1 -2.61251045 +1 -1.70203259 +1
H -13.39902854 +1 -2.40191725 +1 -1.59817087 +1
H -12.04351751 +1 -3.46631237 +1 -1.05765835 +1
C -11.79045337 +1 -1.07499214 +1 0.04310534 +1
H -11.50105608 +1 -1.89926619 +1 0.71759263 +1
H -12.86178079 +1 -0.83951526 +1 0.18760824 +1
C -10.92502243 +1 0.17098703 +1 0.24415124 +1
H -10.88937466 +1 0.78176973 +1 -0.67314926 +1
H -11.29431493 +1 0.78914714 +1 1.08498560 +1
C -8.64942961 +1 0.74972265 +1 0.62108030 +1
H -8.89857597 +1 1.41593080 +1 1.46766546 +1
H -8.66348766 +1 1.32865368 +1 -0.32144541 +1
C -7.29837973 +1 0.06029253 +1 0.82312978 +1
H -6.57833072 +1 0.73356313 +1 1.32223973 +1
H -7.38465883 +1 -0.87510592 +1 1.40570936 +1
C -5.57629458 +1 -0.88205660 +1 -0.53495919 +1
H -5.62856035 +1 -1.85454819 +1 -0.01414215 +1
H -4.82063886 +1 -0.24227734 +1 -0.04347476 +1
C -5.27385149 +1 -1.04095822 +1 -2.02628254 +1
H -5.66550023 +1 -0.18524323 +1 -2.60695873 +1
H -4.18864430 +1 -1.15233839 +1 -2.20128169 +1
C -5.92458552 +1 -2.42952739 +1 -3.83943466 +1
H -4.88299191 +1 -2.46987222 +1 -4.20276657 +1
H -6.45226933 +1 -1.58628759 +1 -4.32397410 +1
C -6.65610169 +1 -3.75508238 +1 -4.07152950 +1
H -6.29077719 +1 -4.26827000 +1 -4.97823831 +1
H -6.56020802 +1 -4.43415188 +1 -3.20420847 +1
Tv -1.01395935 +1 9.35479853 +1 -2.38382277 +1
Tv 1.10469979 +1 2.13416827 +1 7.94321882 +1
Tv 16.17622709 +1 0.14983600 +1 -1.70711463 +1