SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:12:54 2021
No. of days remaining = 365
Empirical Formula: C24 N24 Fe8 K4 = 60 atoms
MERS=(1,1,1) UHF MS=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Prussian blue
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -734.72822 KCAL/MOL = -3074.10288 KJ/MOL
H.o.F. per unit cell = -183.68206 KCAL, for 4 unit cells, unit cell = C6 N6 Fe2 K1
TOTAL ENERGY = -10677.71330 EV
ELECTRONIC ENERGY = -22744294.77642 EV
CORE-CORE REPULSION = 22733617.06312 EV
VOLUME OF UNIT CELL = 1001.539 CUBIC ANGSTROMS
DENSITY = 2.035 GRAMS/CC
A = 9.946 ANGSTROMS
B = 10.034 ANGSTROMS
C = 10.035 ANGSTROMS
ALPHA = 90.036 DEGREES
BETA = 89.972 DEGREES
GAMMA = 89.937 DEGREES
GRADIENT NORM = 3.12946 = 0.40401 PER ATOM
(SZ) = 2.000000
(S**2) = 6.116959
NO. OF ALPHA ELECTRONS = 144
NO. OF BETA ELECTRONS = 140
IONIZATION POTENTIAL = 7.645396 EV
ALPHA SOMO LUMO (EV) = -7.905 0.030
BETA SOMO LUMO (EV) = -7.645 -0.941
MOLECULAR WEIGHT = 1227.5940
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.03 GPa
Tv( 62) Pressure: 0.02 GPa
Tv( 63) Pressure: 0.02 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 3 MINUTES AND 54.805 SECONDS
COMPUTATION TIME = 3 MINUTES AND 47.610 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Prussian blue
Fe 0.02883034 +1 -0.00119947 +1 0.00012255 +1
Fe 5.00004499 +1 0.00544971 +1 -0.00235163 +1
Fe 0.02920041 +1 5.01442887 +1 -0.00738466 +1
Fe 0.03236878 +1 -0.00042629 +1 5.01581173 +1
Fe 4.99952127 +1 -5.01166382 +1 0.00742576 +1
Fe 4.99701331 +1 -0.00027159 +1 -5.01954242 +1
Fe 0.02789160 +1 5.00567683 +1 -5.02472281 +1
Fe 5.00000897 +1 5.01676628 +1 -5.02291691 +1
C 1.90922126 +1 0.00081549 +1 -0.00003922 +1
N 3.08488201 +1 0.00211362 +1 -0.00151228 +1
C -1.85270927 +1 -0.00138115 +1 0.00154691 +1
N -3.02852917 +1 -0.00127011 +1 0.00226513 +1
C 0.02812195 +1 1.90005701 +1 -0.00234783 +1
N 0.02779414 +1 3.07641895 +1 -0.00756226 +1
C 0.03096647 +1 -1.90330656 +1 0.00450380 +1
N 0.03168221 +1 -3.07974571 +1 0.00991548 +1
C 0.02970700 +1 0.00106294 +1 1.89655966 +1
N 0.03005278 +1 -0.00035091 +1 3.06226146 +1
C 0.02950613 +1 -0.00406274 +1 -1.89746143 +1
N 0.02993763 +1 -0.00722279 +1 -3.06336262 +1
C 1.90888630 +1 5.00580679 +1 -5.02217873 +1
N 3.08455171 +1 5.01161133 +1 -5.01888756 +1
C -1.85335563 +1 5.00575732 +1 -5.02194000 +1
N -3.02912301 +1 5.00698019 +1 -5.02086271 +1
C 0.03505456 +1 -3.11611632 +1 5.01840437 +1
N 0.03408360 +1 -1.93961663 +1 5.01701338 +1
C 0.03369062 +1 3.11375764 +1 5.01345006 +1
N 0.03270489 +1 1.93742672 +1 5.01212747 +1
C 0.02957508 +1 5.01128368 +1 -3.12782481 +1
N 0.02941151 +1 5.01657270 +1 -1.96198538 +1
C 0.03221855 +1 5.00862144 +1 3.11321864 +1
N 0.03032077 +1 5.00819600 +1 1.94722646 +1
C 4.99611594 +1 1.89554405 +1 -5.02160575 +1
N 4.99822850 +1 3.06130292 +1 -5.02145150 +1
C 4.99899638 +1 -1.89677532 +1 -5.01181311 +1
N 4.99789102 +1 -3.06275726 +1 -5.00621918 +1
C 4.99823848 +1 0.00413181 +1 -3.11708460 +1
N 4.99868146 +1 0.00508018 +1 -1.94069724 +1
C 5.00077229 +1 0.00516247 +1 3.11274536 +1
N 4.99786414 +1 0.00482589 +1 1.93637027 +1
C -3.06043221 +1 0.00161854 +1 5.01564421 +1
N -1.88462848 +1 0.00144182 +1 5.01604154 +1
C 3.12411523 +1 0.00543739 +1 5.01425910 +1
N 1.94848190 +1 0.00153267 +1 5.01245721 +1
C 4.99835455 +1 -5.00898070 +1 1.91013473 +1
N 5.00006243 +1 -5.00736659 +1 3.08661181 +1
C 5.00088253 +1 -5.01133282 +1 -1.89314830 +1
N 5.00136084 +1 -5.01132459 +1 -3.06948286 +1
C -3.06401034 +1 5.01301182 +1 -0.00459613 +1
N -1.88817338 +1 5.01463820 +1 -0.00616177 +1
C 3.12080206 +1 5.01682051 +1 -0.00974410 +1
N 1.94512784 +1 5.01166916 +1 -0.00941689 +1
C 4.99907893 +1 -3.11487318 +1 0.00409777 +1
N 5.00102688 +1 -1.94913156 +1 -0.00023771 +1
C 4.99915076 +1 3.12619036 +1 -0.00673487 +1
N 4.99605262 +1 1.96033815 +1 -0.00501140 +1
K 2.51721853 +1 2.51039248 +1 2.50194563 +1
K -2.45290213 +1 -2.50839408 +1 2.51316690 +1
K 2.51261316 +1 -2.50707050 +1 -2.50209539 +1
K -2.45571670 +1 2.50077821 +1 -2.50965927 +1
Tv 9.94589809 +1 0.00954835 +1 -0.00288503 +1
Tv 0.00133289 +1 10.03434075 +1 -0.01480652 +1
Tv 0.00779711 +1 0.00842305 +1 10.03539075 +1