GENERAL INFO
| Title: | beta_-_W18O56(IO6)__9-_PBE0_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312893 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | IO62W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -9 |
| 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: | 2324.85730163 | |
| COSMO surface volume: | 6910.27502012 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -633.042442 | eV |
| Kinetic Energy | 616.974138 | eV |
| Coulomb (Steric+OrbInt) Energy | 60.849783 | eV |
| XC Energy | -862.021506 | eV |
| Solvation | -82.431736 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -899.671769 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000072397 |
| Orthogonalized Fragments: | 0.00283561424921 |
| SCF: | 0.00191329129126 |
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 |
|---|---|---|---|
| 0.03611266 | -0.00004819 | -0.22947606 | 0.229476 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 146.25859211 | 0.00009960 | -0.18527850 | 145.84777833 | 0.00001490 | -292.10637044 |
Timing
| Factor | |
|---|---|
| Cpu | 241751.41961300 |
| System | 3007.58340000 |
| Elapsed | 256704.41879106 |
Input file
Report data
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