GENERAL INFO

Title: /Explicit_Counterions/Alkali_Metals Na8H_A-PW9O34_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312990
Program: AMS 2021.106
Author: Thompson, Jake
Formula: HNa8O34PW9
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
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-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1854.95821970
COSMO surface volume: 5638.43539942

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -339.887521 eV
Kinetic Energy 259.880690 eV
Coulomb (Steric+OrbInt) Energy 27.731319 eV
XC Energy -332.148114 eV
Solvation -4.699409 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -389.123030 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000051702
Orthogonalized Fragments: 0.00046994905995
SCF: 0.00032692425246

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

Quadrupole moment

XX YY ZZ XY XZ YZ
56.11200016 52.35800981 57.37403861 191.94036769 -102.08419777 -248.05236785

Timing

Factor
Cpu 81410.78317400
System 475.62754000
Elapsed 82814.87389612

Input file



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