Title: negativemodel_HSO4
Browse item: https://www.iochem-bd.org:443/handle/10/251
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: H 1 Mo 14 O 50 S 1
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -11
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 12.7253 eV
Kinetic Energy 19.2595 eV
Coulomb (Steric+OrbInt) Energy -5.9311 eV
XC Energy -10.0235 eV
Solvation -114.6558 eV
Total Bonding Energy -98.6257 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00509513153136
Orthogonalized Fragments: 0.00513857005673
SCF: 0.00506565872041

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
746.61579482 583.12222748 1271.08892791 1233.32496614 1108.96637078 -1979.94076095

Timing

Factor
Cpu 538.99
System 40.46
Elapsed 591.36

Input file



Report data Creative Commons License
This HTML file Creative Commons License