Title: /single_point_recalculations_Eel/T125 Mo09O38-14H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96693
Program: ADF 2019
Author: Junkers, Laura S.
Formula: H14Mo9O38
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -8
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.96300
Dielectric Constant (EPSL) 49.70000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -281.3973 eV
Kinetic Energy 380.9665 eV
Coulomb (Steric+OrbInt) Energy -113.5495 eV
XC Energy -369.1513 eV
Solvation -72.5232 eV
Total Bonding Energy -455.6548 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000079074
Orthogonalized Fragments: 0.00034374109110
SCF: 0.00020202666478

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
115.94114976 -147.85805627 -112.13439668 218.81151234

Quadrupole moment

XX YY ZZ XY XZ YZ
191.29473411 449.70832078 214.66225430 -439.93920291 -401.71989185 248.64446880

Timing

Factor
Cpu 1842.16
System 5.60
Elapsed 1861.94


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