GENERAL INFO

Title: Mo2O2S2-L4_trans_complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53732
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: 2037.472559
COSMO surface volume: 4287.717586

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -12.516377 eV
Kinetic Energy 13.035548 eV
Coulomb (Steric+OrbInt) Energy -1.992505 eV
XC Energy -12.844808 eV
Solvation -0.059246 eV
Dispersion Energy -0.086062 eV
Total Bonding Energy -14.463450 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000107991
Orthogonalized Fragments: 0.00003871238507
SCF: 0.00005931198637

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
28.260208 -57.715765 -6.779318 14.894614 30.541887 -43.154823

Timing

Factor
Cpu 13612.202709
System 109.574848
Elapsed 14128.067776

Input file



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