SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:03:52 2021
No. of days remaining = 364
Empirical Formula: C12 H32 N4 O8 Fe4 Cl16 = 76 atoms
MERS=(1,1,1) MS=10 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-Alaninium tetrachloro-iron(iii) (BALACF)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1250.64332 KCAL/MOL = -5232.69165 KJ/MOL
H.o.F. per unit cell = -312.66083 KCAL, for 4 unit cells, unit cell = C3 H8 N1 O2 Fe1 Cl4
TOTAL ENERGY = -10907.07306 EV
ELECTRONIC ENERGY = -41271658.32296 EV
CORE-CORE REPULSION = 41260751.24990 EV
VOLUME OF UNIT CELL = 716.604 CUBIC ANGSTROMS
DENSITY = 2.667 GRAMS/CC
A = 4.630 ANGSTROMS
B = 12.989 ANGSTROMS
C = 11.929 ANGSTROMS
ALPHA = 90.554 DEGREES
BETA = 92.306 DEGREES
GAMMA = 91.415 DEGREES
GRADIENT NORM = 7.28610 = 0.83577 PER ATOM
(SZ) = 10.000000
(S**2) = 110.095920
NO. OF ALPHA ELECTRONS = 156
NO. OF BETA ELECTRONS = 136
IONIZATION POTENTIAL = 9.870082 EV
ALPHA SOMO LUMO (EV) = -9.870 -2.518
BETA SOMO LUMO (EV) = -10.849 -2.461
MOLECULAR WEIGHT = 1151.0428
Pressure required to constrain translation vectors
Tv( 77) Pressure: -0.04 GPa
Tv( 78) Pressure: 0.12 GPa
Tv( 79) Pressure: -0.01 GPa
SCF CALCULATIONS = 52
WALL-CLOCK TIME = 39 MINUTES AND 53.496 SECONDS
COMPUTATION TIME = 39 MINUTES AND 5.910 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) MS=10 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-Alaninium tetrachloro-iron(iii) (BALACF)
Fe -0.30706476 +1 0.95336271 +1 0.73740518 +1
Cl -3.05709561 +1 -6.18950133 +1 -1.32741421 +1
Cl -0.54093186 +1 -4.18711735 +1 -0.38676208 +1
Cl -0.97767720 +1 -8.32464816 +1 0.42885593 +1
Cl -2.49292097 +1 -5.12646966 +1 1.36419480 +1
Fe -1.25364231 +1 -6.19610295 +1 -0.14170780 +1
Fe -6.56967453 +1 0.72928258 +1 -2.48391659 +1
Cl -5.31282559 +1 0.19221477 +1 -0.80326845 +1
Cl -7.40268105 +1 2.54394207 +1 -1.60792182 +1
Cl -8.26656996 +1 -0.65130914 +1 -2.60706945 +1
Cl -5.02938106 +1 2.01884776 +1 -3.09613268 +1
Cl 1.12715665 +1 -0.07427881 +1 1.94600798 +1
Cl -1.87407760 +1 -0.58690925 +1 0.78755739 +1
Cl -1.50764784 +1 2.45892901 +1 -0.31257463 +1
Cl 0.48197710 +1 -0.38387628 +1 -0.81833629 +1
Fe -7.62126000 +1 -3.75159485 +1 -3.11681473 +1
Cl -9.52486074 +1 -3.86885189 +1 -4.14607711 +1
Cl -6.97527058 +1 -5.86556544 +1 -3.24597793 +1
Cl -5.89901837 +1 -3.42375682 +1 -1.94373586 +1
Cl -8.86211169 +1 -4.45756639 +1 -1.43739243 +1
O -6.75757914 +1 -2.64340907 +1 0.10002259 +1
O -6.64505571 +1 -0.70150835 +1 1.15300232 +1
C -4.33718185 +1 -1.54565743 +1 2.55913528 +1
C -4.74527133 +1 -2.22248256 +1 1.28451021 +1
C -6.10576561 +1 -1.77502055 +1 0.85898627 +1
N -4.28003424 +1 -0.03253832 +1 2.37249814 +1
H -4.01213503 +1 -2.06575504 +1 0.39886722 +1
H -4.70019287 +1 -3.33696313 +1 1.41818332 +1
H -3.32876580 +1 -1.90290242 +1 2.89654831 +1
H -5.05556689 +1 -1.77865418 +1 3.43628747 +1
H -3.30135742 +1 0.31484013 +1 2.26075206 +1
H -4.69003620 +1 0.46287335 +1 3.18116568 +1
H -4.83666244 +1 0.24421912 +1 1.54842012 +1
H -7.65638422 +1 -2.29669224 +1 -0.28487242 +1
O -4.15100971 +1 -9.79153407 +1 1.16354584 +1
O -3.93721907 +1 -7.55331576 +1 1.01640560 +1
C -6.21293315 +1 -7.43683934 +1 -0.76149015 +1
C -6.05336279 +1 -8.42404641 +1 0.37200696 +1
C -4.63135193 +1 -8.56728466 +1 0.85674094 +1
N -5.78681705 +1 -6.04695393 +1 -0.31910341 +1
H -6.70485557 +1 -8.08789524 +1 1.25617176 +1
H -6.43709356 +1 -9.41698973 +1 0.04239737 +1
H -7.28815127 +1 -7.39490899 +1 -1.08994384 +1
H -5.62753594 +1 -7.72602910 +1 -1.69647018 +1
H -6.58711997 +1 -5.47164666 +1 -0.00170723 +1
H -5.33872289 +1 -5.54033602 +1 -1.10057774 +1
H -5.07352316 +1 -6.11441063 +1 0.44053202 +1
H -3.28132296 +1 -9.69917987 +1 1.86428619 +1
O 3.17792274 +1 -2.31410761 +1 4.65029466 +1
O 2.49114511 +1 -4.48619667 +1 4.53565712 +1
C 0.45374751 +1 -3.26899267 +1 2.57118868 +1
C 0.90269553 +1 -2.74607462 +1 3.90817089 +1
C 2.24900930 +1 -3.27966898 +1 4.36687711 +1
N 0.47353531 +1 -4.79127108 +1 2.54990061 +1
H 0.11322938 +1 -2.91978495 +1 4.73320467 +1
H 0.92695424 +1 -1.62762863 +1 3.87295677 +1
H -0.57494914 +1 -2.88718896 +1 2.30761561 +1
H 1.08528413 +1 -2.91778775 +1 1.67398075 +1
H -0.44618342 +1 -5.22383865 +1 2.78576705 +1
H 0.71301344 +1 -5.12443920 +1 1.60430080 +1
H 1.20695133 +1 -5.14920569 +1 3.20905523 +1
H 4.15815717 +1 -2.72902118 +1 4.86159417 +1
O 0.27216971 +1 4.42924464 +1 3.35992343 +1
O 0.06129195 +1 2.16530845 +1 3.47306635 +1
C 2.39109987 +1 2.22231615 +1 5.18958611 +1
C 2.21634096 +1 3.04485349 +1 3.94673608 +1
C 0.76124838 +1 3.20170776 +1 3.56476943 +1
N 1.88693155 +1 0.81838386 +1 4.91088785 +1
H 2.80704160 +1 2.58124129 +1 3.06182829 +1
H 2.70678826 +1 4.03808415 +1 4.03360321 +1
H 3.47018780 +1 2.17374362 +1 5.49678037 +1
H 1.84265232 +1 2.61301727 +1 6.12441701 +1
H 2.61100564 +1 0.20894607 +1 4.48440829 +1
H 1.59664089 +1 0.34991269 +1 5.78410749 +1
H 1.05849370 +1 0.86423383 +1 4.26742207 +1
H -0.69576649 +1 4.34634368 +1 2.73585998 +1
Tv 1.66917279 +1 -0.18323569 +1 -4.31512568 +1
Tv 11.69536013 +1 -2.66974672 +1 4.98152693 +1
Tv 2.17569134 +1 11.69686161 +1 0.85992948 +1