GENERAL INFO

Title: Mo2O2S2-L3_trans_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53737
Program: AMS 2021.101
Author: Buils, Jordi
Formula: C20H24Mo2N6O6S4
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: 2019.575804
COSMO surface volume: 4275.353147

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -12.514936 eV
Kinetic Energy 13.033088 eV
Coulomb (Steric+OrbInt) Energy -1.984401 eV
XC Energy -12.844187 eV
Solvation -0.060211 eV
Dispersion Energy -0.087249 eV
Total Bonding Energy -14.457896 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000108012
Orthogonalized Fragments: 0.00003850114535
SCF: 0.00005941571970

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

Quadrupole moment

XX YY ZZ XY XZ YZ
2.885955 -49.100420 0.368232 57.249137 24.638791 -60.135092

Timing

Factor
Cpu 10610.323103
System 83.593224
Elapsed 10998.109771

Input file



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