GENERAL INFO
| Title: | /BP86/PMo P00Mo03O09-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94169 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo3O9 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -71.5870 | eV |
| Kinetic Energy | 95.0611 | eV |
| Coulomb (Steric+OrbInt) Energy | -54.6462 | eV |
| XC Energy | -64.7036 | eV |
| Solvation | -1.1259 | eV |
| Total Bonding Energy | -97.0016 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022167 |
| Orthogonalized Fragments: | 0.00011573329533 |
| SCF: | 0.00004841952881 |
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 |
|---|---|---|---|
| -0.04253644 | -0.01517817 | -0.08131759 | 0.09301761 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.52770888 | 0.09939354 | 0.16504824 | -1.38230123 | -1.25042292 | 2.91001011 |
Timing
| Factor | |
|---|---|
| Cpu | 13.45 |
| System | 3.54 |
| Elapsed | 17.88 |
Report data
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