GENERAL INFO

Title: /Potassium_Countercations K18P8W48-PBE-OPT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304950
Program: AMS 2021.106
Author: Malcolm, Daniel
Formula: K18O184P8W48
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: -22
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: 6766.24577076
COSMO surface volume: 25583.35217314

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1910.080809 eV
Kinetic Energy 1841.755300 eV
Coulomb (Steric+OrbInt) Energy 193.080179 eV
XC Energy -1945.045696 eV
Solvation -327.745845 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -2148.036869 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000302975
Orthogonalized Fragments: 0.00841778574472
SCF: 0.00604505566540

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
-1.55864761 6.39014144 -16.46811678 17.664450

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.35623814 28.36332942 -1972.74420818 -1658.97988077 -170.26494864 1772.33611892

Timing

Factor
Cpu 9343.80739700
System 636.53331900
Elapsed 12113.82684517

Input file



Report data Creative Commons License
This HTML file Creative Commons License