GENERAL INFO

Title: _W10O32__4-_PBE0_Water_TZP_Li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327895
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: Li4O32W10
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBE0 == 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: 1431.32532355
COSMO surface volume: 3943.85954943

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -389.254140 eV
Kinetic Energy 507.958854 eV
Coulomb (Steric+OrbInt) Energy -148.439494 eV
XC Energy -452.242917 eV
Solvation -1.704740 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -483.682445 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000609558499
Orthogonalized Fragments: 0.00444400650620
SCF: 0.00430244658618

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
0.00747434 -0.00063290 0.00254304 0.002621

Quadrupole moment

XX YY ZZ XY XZ YZ
33.47695884 -0.04392476 0.09066154 33.42975240 -0.02719634 -66.90671124

Timing

Factor
Cpu 76555.57065200
System 2118.68001000
Elapsed 79184.46263194

Input file



Report data Creative Commons License
This HTML file Creative Commons License