SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 11:14:25 2021
No. of days remaining = 364
Empirical Formula: C8 H24 N2 O4 Mo2 Cl6 = 46 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Morpholinium) diaqua-hexachloro-di-molybdenum(ii) (BELWAQ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -836.06062 KCAL/MOL = -3498.07763 KJ/MOL
H.o.F. per unit cell = -418.03031 KCAL, for 2 unit cells, unit cell = C4 H12 N1 O2 Mo1 Cl3
TOTAL ENERGY = -4890.30712 EV
ELECTRONIC ENERGY = -16576095.12185 EV
CORE-CORE REPULSION = 16571204.81473 EV
VOLUME OF UNIT CELL = 430.139 CUBIC ANGSTROMS
DENSITY = 2.381 GRAMS/CC
A = 10.648 ANGSTROMS
B = 10.311 ANGSTROMS
C = 4.268 ANGSTROMS
ALPHA = 87.943 DEGREES
BETA = 93.387 DEGREES
GAMMA = 113.122 DEGREES
GRADIENT NORM = 28.74349 = 4.23800 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 9.657075 EV
HOMO LUMO ENERGIES (EV) = -9.657 -1.820
MOLECULAR WEIGHT = 616.8866
Pressure required to constrain translation vectors
Tv( 47) Pressure: 0.55 GPa
Tv( 48) Pressure: 0.46 GPa
Tv( 49) Pressure: -0.31 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 3 MINUTES AND 32.699 SECONDS
COMPUTATION TIME = 3 MINUTES AND 26.663 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Morpholinium) diaqua-hexachloro-di-molybdenum(ii) (BELWAQ)
Mo 0.32559249 +1 -0.64462700 +1 -0.06611792 +1
Cl 2.54646390 +1 -0.43699341 +1 1.21188828 +1
Cl 1.41481929 +1 1.63467907 +1 -0.54126286 +1
Cl -1.38750903 +1 0.44640938 +1 -1.36017254 +1
O -0.41938007 +1 -2.84129992 +1 0.39045989 +1
Mo -0.65122049 +1 0.03023788 +1 1.69974515 +1
Cl -2.75506982 +1 -0.92549069 +1 0.94313812 +1
Cl -1.94190031 +1 -4.09460782 +1 2.67551289 +1
Cl 0.51276619 +1 -1.56741745 +1 3.05900674 +1
O -0.96389250 +1 2.23571527 +1 0.43998565 +1
N 3.01161259 +1 2.59452321 +1 2.03952662 +1
C 2.95968032 +1 3.90330653 +1 1.26447832 +1
C 3.92360655 +1 4.93349258 +1 1.83189116 +1
C 3.70715837 +1 4.00286127 +1 3.93060195 +1
C 2.70538631 +1 2.92865767 +1 3.49274198 +1
O 3.47002448 +1 5.19387787 +1 3.20650894 +1
N -0.25013604 +1 5.58598580 +1 -3.24309290 +1
C -0.39835052 +1 4.24729825 +1 -2.53701752 +1
C -1.46154125 +1 3.38509173 +1 -3.19982941 +1
C -1.08524712 +1 4.36123591 +1 -5.24878490 +1
C -0.01336006 +1 5.32626852 +1 -4.72635410 +1
O -0.97659629 +1 3.12693865 +1 -4.56145031 +1
H -0.00344744 +1 -3.58950178 +1 -0.16021501 +1
H -0.31234187 +1 -3.20838037 +1 1.30759153 +1
H -0.35165689 +1 2.97373467 +1 0.61121145 +1
H -1.84601727 +1 2.63961666 +1 0.46370266 +1
H 3.91805992 +1 2.10503892 +1 1.95005036 +1
H 2.26836350 +1 1.92810652 +1 1.68049519 +1
H 3.11500933 +1 3.73907969 +1 0.16197985 +1
H 1.90899553 +1 4.29533395 +1 1.34434757 +1
H 4.99289230 +1 4.67860910 +1 1.83317292 +1
H 3.79155018 +1 5.92479586 +1 1.34559587 +1
H 4.75296228 +1 3.65622230 +1 3.78963985 +1
H 3.58819453 +1 4.29261711 +1 5.00235359 +1
H 2.80315822 +1 1.99924236 +1 4.08931741 +1
H 1.65026546 +1 3.28171797 +1 3.47811095 +1
H 0.60324817 +1 6.09917584 +1 -2.84979556 +1
H -1.07587506 +1 6.18804770 +1 -3.10186962 +1
H 0.59777071 +1 3.73536155 +1 -2.54244508 +1
H -0.62426155 +1 4.40081701 +1 -1.44180212 +1
H -1.51013053 +1 2.37741218 +1 -2.74832086 +1
H -2.48478119 +1 3.79223536 +1 -3.23896906 +1
H -0.97709270 +1 4.10662850 +1 -6.33142580 +1
H -2.10995890 +1 4.77632139 +1 -5.14335272 +1
H 1.03044961 +1 4.92882312 +1 -4.76434111 +1
H -0.05866940 +1 6.29806048 +1 -5.26127545 +1
Tv -2.90738697 +1 -9.84239955 +1 2.83927583 +1
Tv 9.25616465 +1 2.69990242 +1 3.65264369 +1
Tv 1.95971688 +1 -1.33025282 +1 -3.55032413 +1