SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:15:10 2021
No. of days remaining = 363
Empirical Formula: H24 O48 Fe24 = 96 atoms
MERS=(1,3,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) oxide hydroxide (FeO(OH))
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4358.64195 KCAL/MOL = -18236.55793 KJ/MOL
H.o.F. per unit cell = -181.61008 KCAL, for 24 unit cells, unit cell = H1 O2 Fe1
TOTAL ENERGY = -24166.43807 EV
ELECTRONIC ENERGY = -106954203.86016 EV
CORE-CORE REPULSION = 106930037.42209 EV
VOLUME OF UNIT CELL = 112.712 CUBIC ANGSTROMS
DENSITY = 5.236 GRAMS/CC
A = 11.244 ANGSTROMS
B = 3.357 ANGSTROMS
C = 2.986 ANGSTROMS
ALPHA = 89.718 DEGREES
BETA = 89.784 DEGREES
GAMMA = 90.312 DEGREES
VOLUME OF CLUSTER = 676.27198 ANGSTROMS**3 = 407.260 CM**3/MOLE
GRADIENT NORM = 35.49034 = 3.62222 PER ATOM
(SZ) = 0.000000
(S**2) = 15.235717
NO. OF ALPHA ELECTRONS = 252
NO. OF BETA ELECTRONS = 252
IONIZATION POTENTIAL = 9.541480 EV
ALPHA SOMO LUMO (EV) = -9.541 -4.208
BETA SOMO LUMO (EV) = -9.599 -4.237
MOLECULAR WEIGHT = 2132.4888
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.47 GPa
Tv( 98) Pressure: -0.13 GPa
Tv( 99) Pressure: -0.34 GPa
SCF CALCULATIONS = 111
WALL-CLOCK TIME = 2 HOURS 43 MINUTES AND 47.245 SECONDS
COMPUTATION TIME = 2 HOURS 42 MINUTES AND 34.911 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) oxide hydroxide (FeO(OH))
Fe -0.23196168 +1 0.33162728 +1 0.00267774 +1
Fe 4.92491441 +1 -0.71429941 +1 2.36369299 +1
Fe -3.50349165 +1 1.49826381 +1 0.31886126 +1
Fe 1.58804725 +1 0.31474002 +1 2.83771971 +1
O -4.70732017 +1 2.09005427 +1 1.78659541 +1
O 1.32602969 +1 -0.19645026 +1 1.01327354 +1
O 0.91731866 +1 -0.23688213 +1 -1.41274678 +1
O -5.13962574 +1 2.06475365 +1 -0.62314838 +1
O -1.97061852 +1 0.83080710 +1 -0.93759246 +1
O 2.82445495 +1 -1.22839926 +1 2.24592838 +1
O -1.10961525 +1 -1.21999586 +1 -1.15131596 +1
O 3.50404636 +1 0.74405989 +1 2.82196955 +1
H -1.89647305 +1 1.61297230 +1 -1.56074710 +1
H 2.66858856 +1 -2.00549989 +1 2.86797782 +1
H -1.16004231 +1 -1.99168927 +1 -0.52137142 +1
H 3.81637837 +1 1.59749305 +1 2.43003913 +1
Fe 0.41660113 +1 -1.87591731 +1 -2.42397581 +1
Fe 5.56505296 +1 -2.91496813 +1 -0.02923124 +1
Fe -2.89610011 +1 -0.72037448 +1 -2.11973030 +1
Fe 2.21024162 +1 -1.91262495 +1 0.40807020 +1
O -4.01342484 +1 -0.16786870 +1 -0.64990503 +1
O 1.97656215 +1 -2.43650982 +1 -1.41548023 +1
O 1.62676687 +1 -2.47464301 +1 -3.89005885 +1
O -4.45566007 +1 -0.16652178 +1 -3.05976800 +1
O -1.40057272 +1 -1.39310281 +1 -3.35480131 +1
O 3.53775590 +1 -3.47503329 +1 -0.18289015 +1
O -0.39692506 +1 -3.43010180 +1 -3.57359713 +1
O 4.22158689 +1 -1.42015618 +1 0.50272971 +1
H -1.35051293 +1 -0.70697546 +1 -4.06442593 +1
H 3.22380408 +1 -4.17606503 +1 0.46899624 +1
H -0.46649174 +1 -4.12509161 +1 -2.85492661 +1
H 4.46760314 +1 -0.71396630 +1 -0.18018562 +1
Fe 1.09087865 +1 -4.10019902 +1 -4.85259029 +1
Fe 6.28492343 +1 -5.20052079 +1 -2.42030130 +1
Fe -2.21036477 +1 -2.95460725 +1 -4.51988219 +1
Fe 2.88781574 +1 -4.14327826 +1 -2.00306164 +1
O -3.42412396 +1 -2.40582959 +1 -3.04706474 +1
O 2.68134885 +1 -4.75970313 +1 -3.85876042 +1
O 2.32721234 +1 -4.69519136 +1 -6.30140659 +1
O -3.74001974 +1 -2.35990534 +1 -5.55438571 +1
O -0.70160954 +1 -3.63295988 +1 -5.83300132 +1
O 4.24392514 +1 -5.75137452 +1 -2.63263656 +1
O 0.30705631 +1 -5.66697669 +1 -6.00083818 +1
O 4.85045689 +1 -3.66708814 +1 -1.96606768 +1
H -0.66620070 +1 -2.86044884 +1 -6.43540964 +1
H 3.96629780 +1 -6.38437918 +1 -1.90933689 +1
H 0.17996317 +1 -6.38162866 +1 -5.31042455 +1
H 5.14460177 +1 -2.85382347 +1 -2.47304771 +1
Fe 0.30235329 +1 2.56757201 +1 -1.93173536 +1
Fe 5.45752852 +1 1.50108258 +1 0.49561872 +1
Fe -3.00115449 +1 3.74129745 +1 -1.60072304 +1
Fe 2.12953511 +1 2.57269619 +1 0.89661106 +1
O -4.13009959 +1 4.39335420 +1 -0.16389628 +1
O 1.87788619 +1 2.03404704 +1 -0.90526938 +1
O 1.47713959 +1 1.94950539 +1 -3.42229825 +1
O -4.51921153 +1 4.35087327 +1 -2.66914152 +1
O -1.52592728 +1 3.09797409 +1 -2.83029148 +1
O 3.37018336 +1 1.05918532 +1 0.37879496 +1
O -0.56285424 +1 1.05259259 +1 -3.02298927 +1
O 4.16682354 +1 3.05571199 +1 1.04106236 +1
H -1.39132641 +1 3.75003349 +1 -3.55167628 +1
H 3.09965162 +1 0.25901017 +1 0.89939870 +1
H -0.55545398 +1 0.27142724 +1 -2.42614535 +1
H 4.55334575 +1 3.82189681 +1 0.48878733 +1
Fe 0.95980094 +1 0.32388166 +1 -4.35128382 +1
Fe 6.11864639 +1 -0.73707499 +1 -1.93336676 +1
Fe -2.35485591 +1 1.50705686 +1 -3.98923049 +1
Fe 2.77091147 +1 0.34680999 +1 -1.52315250 +1
O -3.53266963 +1 2.08675728 +1 -2.49069876 +1
O 2.48479058 +1 -0.25025079 +1 -3.39703273 +1
O 2.18240836 +1 -0.29141881 +1 -5.85288185 +1
O -3.90841799 +1 2.09447262 +1 -4.99702886 +1
O -0.82775255 +1 0.79117310 +1 -5.31014955 +1
O 4.05126745 +1 -1.19506312 +1 -2.07681679 +1
O 0.13438763 +1 -1.19444941 +1 -5.48036190 +1
O 4.82136373 +1 0.82810167 +1 -1.36491719 +1
H -0.82127111 +1 1.57700788 +1 -5.95523949 +1
H 3.61222190 +1 -1.93818179 +1 -1.56711224 +1
H 0.12888700 +1 -1.88499965 +1 -4.77284042 +1
H 5.17897667 +1 1.49499766 +1 -2.01028526 +1
Fe 1.63301525 +1 -1.87859311 +1 -6.79316893 +1
Fe 6.80939123 +1 -3.00036871 +1 -4.32077035 +1
Fe -1.72009952 +1 -0.68996928 +1 -6.43330011 +1
Fe 3.45310814 +1 -1.89249098 +1 -3.95127943 +1
O -2.85813456 +1 -0.16473415 +1 -4.94039861 +1
O 3.21934956 +1 -2.50652663 +1 -5.87163851 +1
O 2.87651708 +1 -2.45855704 +1 -8.24903648 +1
O -3.30235342 +1 -0.06358178 +1 -7.37907312 +1
O -0.12751786 +1 -1.41263483 +1 -7.75108675 +1
O 4.68868024 +1 -3.49995446 +1 -4.54585009 +1
O 0.85357829 +1 -3.41929056 +1 -7.88919281 +1
O 5.50186553 +1 -1.47306920 +1 -3.87806741 +1
H -0.08499837 +1 -0.62515767 +1 -8.37519115 +1
H 4.25003067 +1 -4.12142084 +1 -3.89697227 +1
H 0.81342472 +1 -4.10381962 +1 -7.18198756 +1
H 5.78922458 +1 -0.66035480 +1 -4.36955860 +1
Tv 10.83074734 +1 -0.00893165 +1 3.01954297 +1
Tv 1.96577445 +1 -6.68268951 +1 -7.27492210 +1
Tv 1.09506992 +1 4.44827402 +1 -3.83090271 +1