GENERAL INFO

Title: Mo2O2S2-L1_cis_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53746
Program: AMS 2021.101
Author: Buils, Jordi
Formula: C22H28Mo2N6O2S4
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: 1964.778669
COSMO surface volume: 4665.072608

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -12.163178 eV
Kinetic Energy 13.514686 eV
Coulomb (Steric+OrbInt) Energy -3.022859 eV
XC Energy -12.931637 eV
Solvation -0.039332 eV
Dispersion Energy -0.090175 eV
Total Bonding Energy -14.732494 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000099917
Orthogonalized Fragments: 0.00003667360510
SCF: 0.00005875449549

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
97.558603 68.689926 109.751459 -19.285739 -93.676738 -78.272864

Timing

Factor
Cpu 86976.735706
System 337.033063
Elapsed 89330.099846

Input file



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