SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:53:02 2021
No. of days remaining = 363
Empirical Formula: O48 Fe8 S12 = 68 atoms
MERS=(1,1,1) UHF MS=20 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
h=-617.4 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2604.96090 KCAL/MOL = -10899.15642 KJ/MOL
H.o.F. per unit cell = -651.24023 KCAL, for 4 unit cells, unit cell = O12 Fe2 S3
TOTAL ENERGY = -19514.46052 EV
ELECTRONIC ENERGY = -61925990.21890 EV
CORE-CORE REPULSION = 61906475.75838 EV
VOLUME OF UNIT CELL = 830.101 CUBIC ANGSTROMS
DENSITY = 3.200 GRAMS/CC
A = 11.641 ANGSTROMS
B = 8.671 ANGSTROMS
C = 8.225 ANGSTROMS
ALPHA = 90.417 DEGREES
BETA = 90.320 DEGREES
GAMMA = 89.972 DEGREES
GRADIENT NORM = 4.99683 = 0.60596 PER ATOM
(SZ) = 20.000000
(S**2) = 420.116838
NO. OF ALPHA ELECTRONS = 232
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 4.702129 EV
ALPHA SOMO LUMO (EV) = -4.702 0.928
BETA SOMO LUMO (EV) = -9.282 0.132
MOLECULAR WEIGHT = 1599.4672
Pressure required to constrain translation vectors
Tv( 69) Pressure: 0.03 GPa
Tv( 70) Pressure: 0.08 GPa
Tv( 71) Pressure: 0.01 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 13 MINUTES AND 52.199 SECONDS
COMPUTATION TIME = 13 MINUTES AND 47.054 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=20 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
h=-617.4 hr=dean
Fe -0.15473301 +1 -0.05787040 +1 0.16621140 +1
Fe 5.18430895 +1 0.04246955 +1 -0.13364137 +1
Fe -1.00165700 +1 -2.22745895 +1 -4.45341820 +1
Fe 0.65322550 +1 0.32688260 +1 -8.58661155 +1
Fe 2.46354416 +1 2.52624495 +1 -4.54341019 +1
Fe -2.95016213 +1 2.69761328 +1 -4.26149988 +1
Fe 3.35019912 +1 -2.13150445 +1 -4.10338080 +1
Fe 1.82240144 +1 2.15997648 +1 4.28239405 +1
S -2.26153842 +1 -2.16155158 +1 -1.40931546 +1
S 4.68611837 +1 1.08530850 +1 3.11690595 +1
S 1.08332970 +1 -0.12589454 +1 -2.88032401 +1
S 0.96247374 +1 -1.03229361 +1 4.94051723 +1
S -2.41172882 +1 2.13068795 +1 -1.19681255 +1
S -0.27883205 +1 2.38443822 +1 -6.23545783 +1
S 1.31304108 +1 2.62463096 +1 1.23454056 +1
S 6.15887621 +1 -1.98908885 +1 -2.55015481 +1
S -2.32699991 +1 0.03119867 +1 2.35224232 +1
S 2.61745600 +1 -1.78621352 +1 0.76873267 +1
S 1.19847402 +1 4.71764795 +1 -2.38735937 +1
S -3.73115359 +1 -0.42146202 +1 -5.06731314 +1
O -2.68246693 +1 -3.21389146 +1 -0.40477672 +1
O 3.18633811 +1 1.57795388 +1 3.20511011 +1
O 1.50635187 +1 0.91007033 +1 -3.89908424 +1
O -4.49104362 +1 3.35391185 +1 -3.20967302 +1
O -3.35864182 +1 -1.10561817 +1 -1.48834748 +1
O -2.13215676 +1 4.54947415 +1 -4.27082367 +1
O 2.17641643 +1 -1.19073966 +1 -2.80878156 +1
O 0.81021132 +1 0.42370291 +1 4.55002370 +1
O -1.99401869 +1 -2.75676080 +1 -2.76456808 +1
O 5.57466843 +1 2.10083276 +1 3.75980225 +1
O 0.83432349 +1 0.48129971 +1 -1.52890464 +1
O 7.04528643 +1 0.77508352 +1 -0.26624318 +1
O -1.00737782 +1 -1.46814759 +1 -0.91523757 +1
O 4.96562202 +1 0.92727596 +1 1.65212238 +1
O -0.17905627 +1 -0.81902031 +1 -3.35833316 +1
O 0.52981601 +1 -1.13166635 +1 6.40044124 +1
O -2.18734421 +1 1.83936524 +1 -2.67777903 +1
O 0.74962183 +1 3.10401260 +1 -5.39023753 +1
O 0.98324843 +1 2.80110306 +1 2.76696135 +1
O 5.16163306 +1 -2.70171848 +1 -3.41544298 +1
O -2.38338251 +1 3.62203654 +1 -0.97495377 +1
O 0.36035638 +1 1.14197473 +1 -6.81249092 +1
O 1.28262110 +1 1.16293367 +1 0.93499942 +1
O 5.51032091 +1 -0.79279469 +1 -1.92924338 +1
O -1.35203948 +1 1.44644497 +1 -0.35810712 +1
O 6.11536541 +1 -1.51215898 +1 0.71027777 +1
O 0.31479131 +1 3.40627265 +1 0.43605028 +1
O 6.82316682 +1 -2.89614929 +1 -1.56032520 +1
O -3.74547846 +1 1.54297273 +1 -0.79730366 +1
O -1.48581145 +1 2.03000143 +1 -5.40198883 +1
O 2.66549896 +1 3.25111977 +1 1.01437783 +1
O 0.40790463 +1 2.88527198 +1 5.20959675 +1
O -2.54907970 +1 -1.07229373 +1 3.35395772 +1
O 1.16315004 +1 -1.47706530 +1 0.55876266 +1
O 1.40615843 +1 5.81288267 +1 -3.39659186 +1
O -2.28796225 +1 -0.77480277 +1 -4.94838312 +1
O -2.87284231 +1 -0.39185861 +1 0.97988311 +1
O 3.06612156 +1 -1.37834984 +1 2.16925235 +1
O 1.72405780 +1 -1.90605376 +1 -5.26353892 +1
O 2.73519369 +1 1.49363576 +1 5.75883335 +1
O -2.98970014 +1 1.29474506 +1 2.83742519 +1
O 2.87047696 +1 -3.26772729 +1 0.56444590 +1
O 1.81357994 +1 3.42536856 +1 -2.84781031 +1
O -3.98958546 +1 1.02946068 +1 -4.78974270 +1
O -0.85391399 +1 0.23580185 +1 2.04217842 +1
O 3.51239872 +1 -1.01515524 +1 -0.17906811 +1
O -0.30558693 +1 -2.50480366 +1 -6.32230955 +1
O -4.62885137 +1 -1.29066431 +1 -4.23317263 +1
Tv 6.90126479 +1 -4.80426601 +1 8.04957383 +1
Tv 6.98483898 +1 2.68759187 +1 -4.37834675 +1
Tv -0.02652371 +1 -7.04313414 +1 -4.24722440 +1