Title: positivemodel_HCOO
Browse item: https://www.iochem-bd.org:443/handle/10/273
Program: ADF 2012
Author: Melgar, Dolores: Institute of Chemical Research of Catalonia
Formula: C 1 H 17 Mo 14 O 48
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: 5
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 -18.2553 eV
Kinetic Energy -1.4182 eV
Coulomb (Steric+OrbInt) Energy 10.6219 eV
XC Energy -3.9980 eV
Solvation -35.3657 eV
Total Bonding Energy -48.4152 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00472555055266
Orthogonalized Fragments: 0.00478453384468
SCF: 0.00481980016491

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
-318.51653558 -357.63646120 -201.72652287 -764.57755117 -548.34139210 1083.09408674

Timing

Factor
Cpu 1010.15
System 10.40
Elapsed 1026.07

Input file



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