GENERAL INFO

Title: /Mo2O2S2_complexes Mo2O2S2-L1-2e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96635
Program: AMS 2021.101
Author: Buils, Jordi
Formula: C20H22Mo2N6O4S4
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
Multiplicity: 1

Solvation input

Solvent name: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1815.25644685
COSMO surface volume: 4457.26817589

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -318.847670 eV
Kinetic Energy 343.811271 eV
Coulomb (Steric+OrbInt) Energy -50.216486 eV
XC Energy -343.658533 eV
Solvation -7.697506 eV
Dispersion Energy -2.451707 eV
Total Bonding Energy -379.060639 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000094547
Orthogonalized Fragments: 0.00016052003868
SCF: 0.00046125834296

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-13.60773715 -38.51142940 -39.49842523 55.165712

Quadrupole moment

XX YY ZZ XY XZ YZ
672.70205012 -377.69477004 -376.70709505 -330.84480205 -1157.57645643 -341.85724807

Timing

Factor
Cpu 6731.91271800
System 52.34327100
Elapsed 7274.78862906

Input file



Report data Creative Commons License
This HTML file Creative Commons License