Title: fullcapsule_SeO4
Browse item: https://www.iochem-bd.org:443/handle/10/246
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: Mo 132 O 492 Se 30
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : D(5D)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -72
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
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-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy 262.1578 eV
Kinetic Energy 597.9378 eV
Coulomb (Steric+OrbInt) Energy -464.9285 eV
XC Energy -192.6082 eV
Solvation -2568.8199 eV
Total Bonding Energy -2366.2609 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.06690937428832
Orthogonalized Fragments: 0.06737236349327
SCF: 0.06284031562440

MOs / SFO gross populations

AllHomo/Lumo range: