Title: fullcapsule_CO3
Browse item: https://www.iochem-bd.org:443/handle/10/258
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: C 30 Mo 132 O 462
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : D(5D)


Atomic coordinates [Å]


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 232.7922 eV
Kinetic Energy 551.5779 eV
Coulomb (Steric+OrbInt) Energy -453.5353 eV
XC Energy -181.7573 eV
Solvation -2554.7997 eV
Total Bonding Energy -2405.7222 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.06354138176490
Orthogonalized Fragments: 0.06493703651579
SCF: 0.05977811591203

MOs / SFO gross populations

AllHomo/Lumo range: