GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_B3LYP_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312882 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | O62P2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -6 |
| 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: | 2363.74203115 | |
| COSMO surface volume: | 6998.62201754 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -647.474004 | eV |
| Kinetic Energy | 634.536797 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.073262 | eV |
| XC Energy | -790.670467 | eV |
| Solvation | -35.806119 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -851.487059 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000073649 |
| Orthogonalized Fragments: | 0.00262168712023 |
| SCF: | 0.00195813023252 |
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 |
|---|---|---|---|
| -0.02391703 | -0.00595145 | 0.01710911 | 0.018115 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 57.60504251 | 33.22268078 | 50.61087321 | 12.62559397 | -95.17552207 | -70.23063648 |
Timing
| Factor | |
|---|---|
| Cpu | 185721.04487400 |
| System | 2161.08056800 |
| Elapsed | 192890.79156899 |
Input file
Report data
This HTML file
