GENERAL INFO
| Title: | cation-heteroatom_distance_910pm_alpha-_PW12O40__3-_BP86_Water_T |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327915 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li3O40PW12 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
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: | 2312.34180231 | |
| COSMO surface volume: | 5306.84517560 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -404.497372 | eV |
| Kinetic Energy | 316.872863 | eV |
| Coulomb (Steric+OrbInt) Energy | 16.553122 | eV |
| XC Energy | -367.689248 | eV |
| Solvation | -9.689625 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -448.450269 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000050743 |
| Orthogonalized Fragments: | 0.00161729054322 |
| SCF: | 0.00120062167673 |
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 |
|---|---|---|---|
| 6.96353085 | -7.24741454 | -10.08318449 | 12.417553 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -154.35929377 | -209.94413862 | 286.85694266 | 391.97939772 | -461.96828245 | -237.62010395 |
Timing
| Factor | |
|---|---|
| Cpu | 3525.37483000 |
| System | 147.00194400 |
| Elapsed | 3750.86121106 |
Input file
Report data
This HTML file
