GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__20_BP86_Acetonitrile_TZP_Li |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312901 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Li4O60Se2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| 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: | 2353.32124240 | |
| COSMO surface volume: | 7860.90945294 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -609.404666 | eV |
| Kinetic Energy | 464.171989 | eV |
| Coulomb (Steric+OrbInt) Energy | 26.293863 | eV |
| XC Energy | -539.288135 | eV |
| Solvation | -2.716541 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -660.943480 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076304 |
| Orthogonalized Fragments: | 0.00252492631248 |
| SCF: | 0.00174503650179 |
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 |
|---|---|---|---|
| 1.18897684 | 2.47035241 | 0.64325253 | 2.552727 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 48.82682102 | -48.44490406 | -53.10740574 | 87.83182987 | 73.74321443 | -136.65865089 |
Timing
| Factor | |
|---|---|
| Cpu | 4422.32830800 |
| System | 176.31298200 |
| Elapsed | 4725.59697795 |
Input file
Report data
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