SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 21:43:47 2021
No. of days remaining = 365
Empirical Formula: V8 Na24 F48 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5380.68684 KCAL/MOL = -22512.79374 KJ/MOL
H.o.F. per unit cell = -672.58586 KCAL, for 8 unit cells, unit cell = V1 Na3 F6
TOTAL ENERGY = -23648.70186 EV
ELECTRONIC ENERGY = -53186446.72545 EV
CORE-CORE REPULSION = 53162798.02359 EV
VOLUME OF UNIT CELL = 229.692 CUBIC ANGSTROMS
DENSITY = 3.382 GRAMS/CC
A = 7.747 ANGSTROMS
B = 5.636 ANGSTROMS
C = 5.262 ANGSTROMS
ALPHA = 89.784 DEGREES
BETA = 90.932 DEGREES
GAMMA = 89.892 DEGREES
VOLUME OF CLUSTER = 918.76645 ANGSTROMS**3 = 553.294 CM**3/MOLE
GRADIENT NORM = 4.29896 = 0.48064 PER ATOM
NO. OF FILLED LEVELS = 200
IONIZATION POTENTIAL = 7.704676 EV
HOMO LUMO ENERGIES (EV) = -7.705 -1.050
MOLECULAR WEIGHT = 1871.2097
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.01 GPa
Tv( 82) Pressure: 0.11 GPa
Tv( 83) Pressure: 0.08 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 24.234 SECONDS
COMPUTATION TIME = 23.781 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
V -0.04474899 +1 -0.04501841 +1 -0.01373096 +1
Na -0.06365063 +1 3.79085153 +1 -0.09925340 +1
Na -3.92994432 +1 -0.11755244 +1 -0.04090583 +1
Na 1.90050017 +1 2.19251251 +1 -2.19363751 +1
Na 1.92085566 +1 2.08595378 +1 1.74140336 +1
Na -2.07717132 +1 1.82829549 +1 -1.71305161 +1
Na -2.00065653 +1 1.49588716 +1 2.00449072 +1
F -5.63505990 +1 3.32679435 +1 -0.23668237 +1
F 1.65387704 +1 0.10104977 +1 0.54356575 +1
F -2.21208088 +1 4.29964917 +1 0.11196726 +1
F -1.74967653 +1 -0.16126901 +1 -0.56562284 +1
F -4.17270000 +1 4.12147721 +1 1.66944923 +1
F 0.24363877 +1 -1.74679828 +1 -0.46447358 +1
F -3.66367829 +1 3.49946357 +1 -1.79997348 +1
F -0.32239913 +1 1.65347331 +1 0.43356216 +1
F -3.48857402 +1 2.11314147 +1 0.33586204 +1
F -0.56822181 +1 -0.59770202 +1 1.60649972 +1
F -4.36772141 +1 5.49742549 +1 -0.49409994 +1
F 0.47861150 +1 0.47901121 +1 -1.64453895 +1
V -3.92365346 +1 3.81139546 +1 -0.06157065 +1
V -0.02405796 +1 -4.10618278 +1 3.89435631 +1
Na -0.03609611 +1 -0.27660304 +1 3.78917575 +1
Na -3.91341168 +1 -4.14533911 +1 3.85869074 +1
Na 1.91618976 +1 -1.88881137 +1 1.70021885 +1
Na 1.94688477 +1 -1.97361649 +1 5.66322005 +1
Na -2.03631356 +1 -2.25534460 +1 2.17028961 +1
Na -1.96227270 +1 -2.57846784 +1 5.92511574 +1
F -5.59621704 +1 -0.77600514 +1 3.66548059 +1
F 1.67388555 +1 -3.95851010 +1 4.45470937 +1
F -2.18744567 +1 0.27356207 +1 4.00189923 +1
F -1.72914214 +1 -4.22872901 +1 3.34943793 +1
F -4.15145654 +1 0.04641069 +1 5.56646205 +1
F 0.26768299 +1 -5.81540108 +1 3.47114174 +1
F -3.61516581 +1 -0.57099459 +1 2.09949692 +1
F -0.29530655 +1 -2.40679737 +1 4.33322597 +1
F -3.41204981 +1 -1.94203812 +1 4.23658700 +1
F -0.55414623 +1 -4.64608986 +1 5.51629454 +1
F -4.36788299 +1 1.41343108 +1 3.39902846 +1
F 0.49199649 +1 -3.60348832 +1 2.25373586 +1
V -3.88973499 +1 -0.25879194 +1 3.83537503 +1
V -0.05727766 +1 -3.70577435 +1 -3.83185279 +1
Na -0.05099958 +1 0.19000055 +1 -3.82546922 +1
Na -3.91046364 +1 -3.70847359 +1 -3.78558270 +1
Na 1.84184972 +1 -1.49005543 +1 -6.03407393 +1
Na 1.87308498 +1 -1.59731008 +1 -2.08861183 +1
Na -1.98563080 +1 -1.81565777 +1 -5.49986720 +1
Na -1.91075282 +1 -2.12673888 +1 -1.78586271 +1
F -5.63801845 +1 -0.39436791 +1 -4.05301308 +1
F 1.65242484 +1 -3.55371747 +1 -3.32307735 +1
F -2.22981444 +1 0.65860585 +1 -3.70450692 +1
F -1.76131130 +1 -3.85853763 +1 -4.35993874 +1
F -4.22882771 +1 0.49784699 +1 -2.14539752 +1
F 0.20546422 +1 -5.42456262 +1 -4.19631313 +1
F -3.65162767 +1 -0.23225027 +1 -5.58091919 +1
F -0.33136517 +1 -1.97780456 +1 -3.47064813 +1
F -3.43750094 +1 -1.51652385 +1 -3.38686923 +1
F -0.52583624 +1 -4.16270003 +1 -2.15912233 +1
F -4.42896101 +1 1.80274520 +1 -4.31413138 +1
F 0.41462196 +1 -3.21873024 +1 -5.49077722 +1
V -3.93745134 +1 0.13672321 +1 -3.86701975 +1
V -0.03539135 +1 -7.77124841 +1 0.07754817 +1
Na -0.01858102 +1 -3.88438869 +1 0.05772633 +1
Na -3.89075414 +1 -7.74559802 +1 0.11487524 +1
Na 1.86427253 +1 -5.56438016 +1 -2.12878034 +1
Na 1.89303908 +1 -5.68076329 +1 1.84949802 +1
Na -1.95168630 +1 -5.89490174 +1 -1.58600500 +1
Na -1.88632674 +1 -6.20990364 +1 2.15558571 +1
F -5.60021029 +1 -4.51217784 +1 -0.11280919 +1
F 1.67800020 +1 -7.61401385 +1 0.57219118 +1
F -2.20386154 +1 -3.37611966 +1 0.14380478 +1
F -1.74109297 +1 -7.93753665 +1 -0.43274956 +1
F -4.17713243 +1 -3.54595299 +1 1.74826245 +1
F 0.23385107 +1 -9.49413695 +1 -0.27441397 +1
F -3.64758803 +1 -4.33829446 +1 -1.68240740 +1
F -0.31683284 +1 -6.04813298 +1 0.44788122 +1
F -3.35866408 +1 -5.57083774 +1 0.52582589 +1
F -0.48843399 +1 -8.22500059 +1 1.75359504 +1
F -4.44301974 +1 -2.29380777 +1 -0.43370709 +1
F 0.41816340 +1 -7.28530127 +1 -1.58810064 +1
V -3.90515783 +1 -3.93972696 +1 0.02890977 +1
Tv 7.74654740 +1 0.06853101 +1 0.02285088 +1
Tv 0.07029527 +1 -8.14817135 +1 7.78842990 +1
Tv -0.08425988 +1 -7.29978240 +1 -7.57889505 +1