SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:39:16 2021
No. of days remaining = 364
Empirical Formula: O32 Fe8 Cr16 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron dichromate (FeCr2O4) (ICSD 171121)
h=-345.6 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2988.26084 KCAL/MOL = -12502.88333 KJ/MOL
H.o.F. per unit cell = -373.53260 KCAL, for 8 unit cells, unit cell = O4 Fe1 Cr2
TOTAL ENERGY = -17035.40288 EV
ELECTRONIC ENERGY = -61635724.66703 EV
CORE-CORE REPULSION = 61618689.26415 EV
VOLUME OF UNIT CELL = 578.504 CUBIC ANGSTROMS
DENSITY = 5.140 GRAMS/CC
A = 8.875 ANGSTROMS
B = 8.521 ANGSTROMS
C = 7.788 ANGSTROMS
ALPHA = 80.313 DEGREES
BETA = 93.942 DEGREES
GAMMA = 93.461 DEGREES
GRADIENT NORM = 4.83288 = 0.64582 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 7.601403 EV
HOMO LUMO ENERGIES (EV) = -7.601 -2.379
MOLECULAR WEIGHT = 1790.6928
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.06 GPa
Tv( 58) Pressure: 0.01 GPa
Tv( 59) Pressure: 0.10 GPa
SCF CALCULATIONS = 109
WALL-CLOCK TIME = 2 HOURS 0 MINUTE AND 48.321 SECONDS
COMPUTATION TIME = 1 HOUR 59 MINUTES AND 58.749 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron dichromate (FeCr2O4) (ICSD 171121)
h=-345.6 hr=dean
Fe -0.17003575 +1 -0.04081835 +1 0.72742762 +1
Fe 0.51902685 +1 -6.64099588 +1 -0.99948073 +1
Fe 4.55118733 +1 2.56257397 +1 -0.10150345 +1
Fe 6.08876130 +1 -3.41319140 +1 0.08019266 +1
Fe 4.73569723 +1 -1.55878916 +1 2.97726337 +1
Fe 1.65848148 +1 -1.95663364 +1 2.45456672 +1
Fe 5.29892809 +1 -1.63723867 +1 -2.65973840 +1
Fe 1.40407481 +1 -2.14680247 +1 -3.57433566 +1
Cr 5.64946298 +1 -0.12034941 +1 0.09845972 +1
Cr -1.53926803 +1 -5.30681482 +1 0.75703355 +1
Cr -1.95806494 +1 0.95295431 +1 -3.98643589 +1
Cr -1.87569806 +1 2.16583476 +1 5.28471052 +1
Cr 0.60125950 +1 -3.17997948 +1 -0.11865700 +1
Cr 1.96441372 +1 -0.35823746 +1 -0.84334134 +1
Cr -0.92375132 +1 3.82413541 +1 1.60604975 +1
Cr -1.26700030 +1 2.38679839 +1 -1.12309281 +1
Cr 0.92696458 +1 1.31081588 +1 -3.18426625 +1
Cr -2.35992951 +1 0.87684674 +1 2.19598312 +1
Cr 4.11880099 +1 1.24608369 +1 -2.38905565 +1
Cr -2.62503376 +1 -2.31647255 +1 0.52437064 +1
Cr 0.49738778 +1 1.35448085 +1 3.39684946 +1
Cr -1.11408280 +1 -0.97953202 +1 -1.87396474 +1
Cr -1.99029260 +1 -4.02975140 +1 -1.95850232 +1
Cr 3.16739337 +1 0.78717855 +1 1.92607415 +1
O 2.30967137 +1 1.08807913 +1 0.00113962 +1
O 0.09660263 +1 -2.01526477 +1 0.99501352 +1
O -1.58521168 +1 0.31623305 +1 -0.95453284 +1
O -1.01350086 +1 2.23757901 +1 2.22845665 +1
O -1.82051872 +1 -6.68076050 +1 -0.74814816 +1
O 6.63394761 +1 -2.46792107 +1 -1.54355067 +1
O 1.38176021 +1 -2.29479353 +1 7.24592631 +1
O 3.14442704 +1 -2.36128925 +1 -2.72056966 +1
O -3.77727190 +1 -3.35990434 +1 0.02470892 +1
O 4.75522003 +1 1.48304296 +1 1.64596511 +1
O -1.13485657 +1 0.85076927 +1 4.06589553 +1
O -1.29818954 +1 -0.08700511 +1 -5.17712387 +1
O 4.42140089 +1 -4.44730701 +1 -0.66971469 +1
O 1.87842512 +1 -4.18333811 +1 -0.52643632 +1
O 1.29467875 +1 -1.75005332 +1 -1.63872566 +1
O 3.45584802 +1 -0.69358087 +1 0.77870080 +1
O -2.63621738 +1 2.01422347 +1 -2.75664614 +1
O 0.15371164 +1 2.89728298 +1 4.60859966 +1
O 4.76718119 +1 -1.20626796 +1 -0.88022656 +1
O -0.30138129 +1 -4.24721938 +1 -1.74723149 +1
O 3.53610205 +1 2.01973335 +1 -4.92199325 +1
O 1.01578142 +1 -0.25558538 +1 -3.63143614 +1
O -3.82196131 +1 0.07544892 +1 1.56774322 +1
O 2.69390289 +1 2.10391192 +1 -2.60800645 +1
O -2.83664339 +1 2.30170538 +1 3.50872000 +1
O 0.43667427 +1 2.70382792 +1 -2.30244359 +1
O -0.35408861 +1 -4.28317866 +1 1.42222226 +1
O 5.53839323 +1 0.35354435 +1 -2.23910938 +1
O 4.19935963 +1 1.22698594 +1 3.69244701 +1
O 1.41453447 +1 0.04114439 +1 1.89488504 +1
O 1.96257412 +1 2.02629130 +1 3.06588618 +1
O -3.59521193 +1 -3.73909802 +1 -2.25418455 +1
Tv 4.73107792 +1 3.45693636 +1 6.66514686 +1
Tv 5.34915633 +1 2.87989159 +1 -5.97566375 +1
Tv 4.60711177 +1 -6.23467579 +1 -0.74942228 +1