Title: fullcapsule_HCOO
Browse item: https://www.iochem-bd.org:443/handle/10/253
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: C 30 H 30 Mo 132 O 432
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: -42
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 134.6179 eV
Kinetic Energy 292.3809 eV
Coulomb (Steric+OrbInt) Energy -174.1688 eV
XC Energy -107.8014 eV
Solvation -821.5561 eV
Total Bonding Energy -676.5275 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.06035789565935
Orthogonalized Fragments: 0.06178392481870
SCF: 0.05946622686028

MOs / SFO gross populations

AllHomo/Lumo range: