Title: /single_point_recalculations_Eel/T125 Mo03O14-6H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96739
Program: ADF 2019
Author: Junkers, Laura S.
Formula: H6Mo3O14
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: -4
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 -95.7891 eV
Kinetic Energy 142.8225 eV
Coulomb (Steric+OrbInt) Energy -48.8871 eV
XC Energy -143.1159 eV
Solvation -25.8509 eV
Total Bonding Energy -170.8204 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000027756
Orthogonalized Fragments: 0.00010666452607
SCF: 0.00007829250366

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
-62.44297310 117.93984598 52.37411206 143.35961696

Quadrupole moment

XX YY ZZ XY XZ YZ
154.47252984 422.32035460 162.86981201 -415.07717523 -349.92113584 260.60464540

Timing

Factor
Cpu 211.82
System 1.69
Elapsed 216.17


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