GENERAL INFO

Title: Mo2O2S2-L3_cis_complex_conformer_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53741
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: 1809.966319
COSMO surface volume: 4665.921196

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -12.550914 eV
Kinetic Energy 13.142142 eV
Coulomb (Steric+OrbInt) Energy -2.041577 eV
XC Energy -12.870431 eV
Solvation -0.044572 eV
Dispersion Energy -0.104207 eV
Total Bonding Energy -14.469559 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000108049
Orthogonalized Fragments: 0.00003926400266
SCF: 0.00005982178341

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
25.893026 -12.436419 70.250056 53.955389 -9.539279 -79.848416

Timing

Factor
Cpu 32466.557033
System 211.105193
Elapsed 33342.263301

Input file



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