SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 06:28:33 2021
No. of days remaining = 363
Empirical Formula: N8 O24 Mn4 = 36 atoms
MERS=(1,1,1) UHF MS=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)
H=-137.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -573.57534 KCAL/MOL = -2399.83923 KJ/MOL
H.o.F. per unit cell = -143.39384 KCAL, for 4 unit cells, unit cell = N2 O6 Mn1
TOTAL ENERGY = -9485.90361 EV
ELECTRONIC ENERGY = -30595984.59668 EV
CORE-CORE REPULSION = 30586498.69307 EV
VOLUME OF UNIT CELL = 381.014 CUBIC ANGSTROMS
DENSITY = 3.120 GRAMS/CC
A = 7.305 ANGSTROMS
B = 6.423 ANGSTROMS
C = 8.334 ANGSTROMS
ALPHA = 90.793 DEGREES
BETA = 86.216 DEGREES
GAMMA = 77.690 DEGREES
GRADIENT NORM = 4.34393 = 0.72399 PER ATOM
(SZ) = 10.000000
(S**2) = 110.112489
NO. OF ALPHA ELECTRONS = 116
NO. OF BETA ELECTRONS = 96
IONIZATION POTENTIAL = 7.354302 EV
ALPHA SOMO LUMO (EV) = -7.354 -1.456
BETA SOMO LUMO (EV) = -10.128 -2.450
MOLECULAR WEIGHT = 715.7912
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.05 GPa
Tv( 38) Pressure: -0.10 GPa
Tv( 39) Pressure: 0.19 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 2 MINUTES AND 52.861 SECONDS
COMPUTATION TIME = 2 MINUTES AND 51.824 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)
H=-137.7 hr=crc
Mn 1.30261470 +1 -1.18872075 +1 0.03772962 +1
Mn -0.29692928 +1 3.87936150 +1 -4.53720822 +1
Mn 3.61041766 +1 6.29239988 +1 0.27821081 +1
Mn 1.13511561 +1 -5.29245007 +1 -1.24537561 +1
N 1.96389069 +1 1.86712173 +1 -4.71765199 +1
N -0.44425430 +1 1.02851527 +1 2.69074145 +1
N 2.16014088 +1 -3.24418076 +1 -0.48916702 +1
N -0.28772822 +1 3.11073517 +1 -2.40629187 +1
N -3.23015689 +1 4.37660053 +1 -4.20537401 +1
N 1.13778346 +1 -0.36460366 +1 -2.06241496 +1
N -3.23976094 +1 2.15844106 +1 -0.97156889 +1
N 0.62629136 +1 -2.59912037 +1 1.70107666 +1
O 2.52791006 +1 -4.46327224 +1 -0.29014080 +1
O 0.17842435 +1 2.69333834 +1 -1.37992395 +1
O 2.84159099 +1 -3.76713507 +1 2.96158231 +1
O -1.18002621 +1 1.94129020 +1 2.15647535 +1
O 0.21932444 +1 1.41476160 +1 3.84541424 +1
O 3.59796239 +1 7.42728368 +1 -1.42009796 +1
O -0.47622008 +1 2.34218271 +1 -3.45788279 +1
O 2.94192474 +1 -2.30327253 +1 -0.26566458 +1
O -0.66066332 +1 4.31745626 +1 -2.60863142 +1
O 0.93646106 +1 -3.05624588 +1 -0.84405820 +1
O 0.27199245 +1 0.24517718 +1 1.86590161 +1
O 1.90032884 +1 1.71350423 +1 -3.42609734 +1
O -4.39094040 +1 2.71226910 +1 -0.73002820 +1
O -0.31039090 +1 -1.97941358 +1 0.96780773 +1
O 1.96588115 +1 -6.14073751 +1 -2.90401497 +1
O 2.33655119 +1 -0.29269125 +1 -1.60419307 +1
O 1.00857974 +1 -0.54573139 +1 -3.29469074 +1
O 1.78210078 +1 2.05887952 +1 0.96004341 +1
O 1.59161646 +1 -1.70476249 +1 2.03549521 +1
O -2.88766532 +1 1.10984057 +1 -0.33664225 +1
O 0.31330905 +1 -3.45975088 +1 2.65639430 +1
O -2.56868184 +1 2.64641947 +1 -1.89836768 +1
O 0.16303922 +1 -0.24215045 +1 -1.25778407 +1
O -2.14805669 +1 4.88254178 +1 -4.55105014 +1
Tv 0.67814330 +1 6.17646837 +1 3.84115928 +1
Tv 4.33347301 +1 3.27515572 +1 -3.42721881 +1
Tv 6.01100076 +1 -3.05504244 +1 4.89716222 +1