GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Acetonitrile_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327879 |
| 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: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 2353.32124244 | |
| COSMO surface volume: | 7860.90945291 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -617.150919 | eV |
| Kinetic Energy | 632.954257 | eV |
| Coulomb (Steric+OrbInt) Energy | -122.461426 | eV |
| XC Energy | -771.380970 | eV |
| Solvation | -2.819074 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -880.858129 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001105438701 |
| Orthogonalized Fragments: | 0.00948610697535 |
| SCF: | 0.00888272612373 |
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 |
|---|---|---|---|
| 1.10950793 | 2.50398943 | 0.60559552 | 2.576181 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 50.10828785 | -48.41285225 | -53.51397613 | 86.43841747 | 73.75924497 | -136.54670532 |
Timing
| Factor | |
|---|---|
| Cpu | 11425.76741900 |
| System | 140.61942000 |
| Elapsed | 12025.17060804 |
Input file
Report data
This HTML file
