GENERAL INFO
| Title: | cation-heteroatom_distance_910pm_alpha-_W18O54(SeO3)2__4-_BP86_G |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327882 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li4O60Se2W18 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| 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: | 2903.58191043 | |
| COSMO surface volume: | 8169.13400595 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -598.327238 | eV |
| Kinetic Energy | 619.165233 | eV |
| Coulomb (Steric+OrbInt) Energy | -119.896942 | eV |
| XC Energy | -768.652411 | eV |
| Solvation | -10.236928 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -877.948281 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001105438697 |
| Orthogonalized Fragments: | 0.00940836737254 |
| SCF: | 0.00881824364070 |
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 |
|---|---|---|---|
| -0.72672596 | 0.64447940 | -0.42115953 | 0.769889 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 319.04501760 | 68.29945066 | -95.33511245 | 210.86374872 | 68.47444523 | -529.90876632 |
Timing
| Factor | |
|---|---|
| Cpu | 11126.30887500 |
| System | 131.28363400 |
| Elapsed | 11667.96606398 |
Input file
Report data
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