GENERAL INFO

Title: WD-PO4-BP86-OPT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311813
Program: AMS 2020.102
Author: Malcolm, Daniel
Formula: O62P2W18
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -6
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: 2264.88049691
COSMO surface volume: 6668.96113394

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -651.684656 eV
Kinetic Energy 645.154394 eV
Coulomb (Steric+OrbInt) Energy -53.995025 eV
XC Energy -620.233046 eV
Solvation -35.883563 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -716.641903 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000097283
Orthogonalized Fragments: 0.00257437146568
SCF: 0.00185115846188

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
-0.07534058 -0.00003573 -0.00001857 0.000040

Quadrupole moment

XX YY ZZ XY XZ YZ
73.43803145 0.00020096 0.00015093 73.39161219 0.00007050 -146.82964364

Input file



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