GENERAL INFO
| Title: | gamma_-_W18O56(WO6)__10-_PBE0_Acetonitrile_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312847 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62W19 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| 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: | 2303.50148784 | |
| COSMO surface volume: | 7210.67915513 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -635.359334 | eV |
| Kinetic Energy | 660.914639 | eV |
| Coulomb (Steric+OrbInt) Energy | 26.323306 | eV |
| XC Energy | -876.420984 | eV |
| Solvation | -100.492731 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -925.035114 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073263 |
| Orthogonalized Fragments: | 0.00229689888098 |
| SCF: | 0.00180492802087 |
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 |
|---|---|---|---|
| -2.94253714 | 4.03202758 | 0.06297201 | 4.032519 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 158.08977895 | 8.15538444 | -7.39332177 | 155.39803461 | -2.05589341 | -313.48781356 |
Timing
| Factor | |
|---|---|
| Cpu | 321255.22668300 |
| System | 6484.87663500 |
| Elapsed | 330124.62933993 |
Input file
Report data
This HTML file
