GENERAL INFO

Title: /Mo2O2S2_complexes Mo2O2S2-L1-0e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96634
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: 0
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: 1799.20223473
COSMO surface volume: 4385.62146790

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -325.288313 eV
Kinetic Energy 339.971988 eV
Coulomb (Steric+OrbInt) Energy -53.857298 eV
XC Energy -330.646092 eV
Solvation -1.257847 eV
Dispersion Energy -2.455781 eV
Total Bonding Energy -373.533351 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000094553
Orthogonalized Fragments: 0.00015824459068
SCF: 0.00046444694380

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
3.39035380 3.70203615 -1.28563162 3.918918

Quadrupole moment

XX YY ZZ XY XZ YZ
36.58863497 134.17355523 91.28616982 121.08475254 88.80601502 -157.67338751

Timing

Factor
Cpu 2228.09124700
System 21.85736600
Elapsed 2386.18912911

Input file



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