Title: /single_point_recalculations_Eel/T75 Mo01O04-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96830
Program: ADF 2019
Author: Junkers, Laura S.
Formula: HMoO4
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: -1
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93900
Dielectric Constant (EPSL) 62.59000
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 -25.8612 eV
Kinetic Energy 40.8383 eV
Coulomb (Steric+OrbInt) Energy -22.8789 eV
XC Energy -36.9935 eV
Solvation -2.7205 eV
Total Bonding Energy -47.6158 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008436
Orthogonalized Fragments: 0.00004271338225
SCF: 0.00002396754590

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
1.92578835 -2.86464898 -13.69411742 14.12245469

Quadrupole moment

XX YY ZZ XY XZ YZ
17.86951950 8.86267990 4.39580207 15.26606570 -11.00379411 -33.13558520

Timing

Factor
Cpu 17.10
System 0.57
Elapsed 18.12


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