SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:13:14 2021
No. of days remaining = 365
Empirical Formula: C24 H40 N4 O18 Cr2 K2 = 90 atoms
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrte (YITNAQ01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -896.95977 KCAL/MOL = -3752.87968 KJ/MOL
H.o.F. per unit cell = -448.47989 KCAL, for 2 unit cells, unit cell = C12 H20 N2 O9 Cr1 K1
TOTAL ENERGY = -10104.94812 EV
ELECTRONIC ENERGY = -24529817.02997 EV
CORE-CORE REPULSION = 24519712.08184 EV
VOLUME OF UNIT CELL = 842.506 CUBIC ANGSTROMS
DENSITY = 1.685 GRAMS/CC
A = 9.183 ANGSTROMS
B = 13.772 ANGSTROMS
C = 7.009 ANGSTROMS
ALPHA = 80.695 DEGREES
BETA = 74.528 DEGREES
GAMMA = 85.632 DEGREES
GRADIENT NORM = 31.45801 = 3.31597 PER ATOM
(SZ) = 3.000000
(S**2) = 12.038112
NO. OF ALPHA ELECTRONS = 142
NO. OF BETA ELECTRONS = 136
IONIZATION POTENTIAL = 6.695903 EV
ALPHA SOMO LUMO (EV) = -6.696 0.436
BETA SOMO LUMO (EV) = -9.175 -2.569
MOLECULAR WEIGHT = 854.7846
Pressure required to constrain translation vectors
Tv( 91) Pressure: 0.18 GPa
Tv( 92) Pressure: -0.25 GPa
Tv( 93) Pressure: -0.60 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 4 MINUTES AND 16.063 SECONDS
COMPUTATION TIME = 4 MINUTES AND 9.528 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrte (YITNAQ01)
Cr -0.03601205 +1 0.12119847 +1 0.06166161 +1
O 10.44417150 +1 -0.26934093 +1 -0.20768254 +1
O 12.46836780 +1 0.53215014 +1 0.11778606 +1
O 9.78359416 +1 -1.31208593 +1 -2.35089445 +1
O 10.43265493 +1 -1.31895036 +1 -4.46029731 +1
O 7.22121244 +1 0.50322664 +1 -1.75813892 +1
O 4.96855802 +1 0.80278654 +1 -1.61685548 +1
O 8.51107950 +1 -1.73403653 +1 0.06092175 +1
O 8.08862859 +1 -2.45472838 +1 2.09603950 +1
N 9.79295001 +1 1.39690470 +1 -2.16177353 +1
N 7.77355976 +1 0.89445149 +1 0.69426245 +1
C 11.40724351 +1 0.51552027 +1 -0.51256673 +1
C 11.20856550 +1 1.44959734 +1 -1.70133882 +1
C 10.02438138 +1 -0.73767277 +1 -3.44899442 +1
C 9.75359045 +1 0.78738059 +1 -3.53374576 +1
C 6.07135104 +1 1.03064380 +1 -1.10414501 +1
C 6.30032054 +1 0.89877550 +1 0.42222706 +1
C 8.22753496 +1 -1.52306180 +1 1.28729335 +1
C 8.09349861 +1 -0.07927784 +1 1.79142269 +1
C 9.16416225 +1 2.76025545 +1 -2.17771220 +1
C 9.26636949 +1 3.50334261 +1 -0.83230467 +1
C 8.05340692 +1 3.34547735 +1 0.09104329 +1
C 8.23512854 +1 2.24930990 +1 1.15065105 +1
Cr 8.66606181 +1 -0.07756977 +1 -1.05247666 +1
O -1.54935647 +1 -0.10760580 +1 -0.78823397 +1
O -3.72036625 +1 -0.69029915 +1 -0.83667048 +1
O -0.58913722 +1 1.15593284 +1 1.51226268 +1
O -0.83566872 +1 1.11959423 +1 3.76118754 +1
O 1.51431514 +1 -0.06134609 +1 0.81109710 +1
O 3.72887250 +1 -0.55000458 +1 0.75123216 +1
O 0.18198943 +1 1.62870802 +1 -1.03387153 +1
O 0.17987693 +1 2.29667887 +1 -3.17865991 +1
N -0.88347374 +1 -1.54469289 +1 1.25441335 +1
N 1.00399346 +1 -0.91989270 +1 -1.61521040 +1
C -2.50916477 +1 -1.11189950 +1 -0.56288942 +1
C -2.33520049 +1 -1.59791856 +1 0.91847758 +1
C -1.09752713 +1 0.52004667 +1 2.61952961 +1
C -0.69944547 +1 -0.98528642 +1 2.63302666 +1
C 2.54059986 +1 -0.89816725 +1 0.31220208 +1
C 2.44975751 +1 -0.86922338 +1 -1.25046313 +1
C 0.73219320 +1 1.49260262 +1 -2.27559673 +1
C 0.71703917 +1 0.00431483 +1 -2.75762519 +1
C -0.27276546 +1 -2.91612985 +1 1.25316760 +1
C -0.36334736 +1 -3.63765932 +1 -0.08998990 +1
C 0.82877645 +1 -3.40228520 +1 -1.02035601 +1
C 0.60421398 +1 -2.29889041 +1 -2.06080047 +1
K 1.50133863 +1 7.63246586 +1 -2.53938086 +1
K -2.21528691 +1 3.35172736 +1 -0.40629133 +1
O 1.34571829 +1 4.59979827 +1 -2.87442396 +1
O -0.37392044 +1 6.08030450 +1 -0.04085066 +1
H 11.92328041 +1 1.15844306 +1 -2.51319389 +1
H 11.51221240 +1 2.49077293 +1 -1.40623172 +1
H 8.73673225 +1 0.91750890 +1 -3.97119475 +1
H 10.48735952 +1 1.25126622 +1 -4.22952355 +1
H 5.77231232 +1 1.72459622 +1 0.93091340 +1
H 5.83837897 +1 -0.05003566 +1 0.76001440 +1
H 7.34958038 +1 -0.03294853 +1 2.62606145 +1
H 9.08292009 +1 0.18829955 +1 2.24317570 +1
H 8.08732574 +1 2.62838623 +1 -2.45213888 +1
H 9.63725694 +1 3.38762661 +1 -2.96935955 +1
H 9.40959803 +1 4.58501388 +1 -1.04268844 +1
H 10.18641906 +1 3.22363737 +1 -0.27298396 +1
H 7.12905417 +1 3.18707761 +1 -0.49375853 +1
H 7.91189687 +1 4.31517126 +1 0.64054244 +1
H 7.70013212 +1 2.54287767 +1 2.08280318 +1
H 9.31608635 +1 2.17981308 +1 1.42203733 +1
H -2.29714471 +1 -1.96039338 +1 -1.31012350 +1
H -2.75887378 +1 -2.62192969 +1 1.02366913 +1
H -2.94466785 +1 -0.92781034 +1 1.57188822 +1
H -2.25586344 +1 0.62081051 +1 2.58542810 +1
H -1.26322958 +1 -1.55780471 +1 3.40920997 +1
H 0.37214341 +1 -1.07900558 +1 2.93879089 +1
H 2.34706473 +1 -1.93290355 +1 0.75661462 +1
H 2.95503992 +1 0.07008569 +1 -1.60320415 +1
H 3.04882076 +1 -1.69831517 +1 -1.68521826 +1
H 1.80391839 +1 1.91880170 +1 -2.23741119 +1
H -0.30657858 +1 -0.20855080 +1 -3.15411869 +1
H 1.43137794 +1 -0.13615569 +1 -3.60086483 +1
H -0.74161089 +1 -3.54278566 +1 2.06431786 +1
H 0.78808692 +1 -2.81774556 +1 1.58277061 +1
H -1.31111506 +1 -3.41779347 +1 -0.62343848 +1
H -0.45509621 +1 -4.73097879 +1 0.10991873 +1
H 0.99523090 +1 -4.34771252 +1 -1.59651516 +1
H 1.75679966 +1 -3.25125918 +1 -0.44704079 +1
H -0.47737986 +1 -2.27317849 +1 -2.33733360 +1
H 1.15005513 +1 -2.56799661 +1 -3.00021466 +1
H 0.78220443 +1 4.63427606 +1 -3.67409967 +1
H 0.81397800 +1 4.18014071 +1 -2.19667149 +1
H -0.71423466 +1 7.00255541 +1 -0.00991512 +1
H 0.04997186 +1 5.97738008 +1 0.81324314 +1
Tv -5.58768939 +1 -4.31342697 +1 5.87380189 +1
Tv -11.47598740 +1 5.58182718 +1 -5.17802877 +1
Tv -2.47559601 +1 -5.54295958 +1 -3.50250271 +1