GENERAL INFO
| Title: | /B3LYP/Mo Mo08O35-13H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94072 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H13Mo8O35 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -9 |
| 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 | -259.9811 | eV |
| Kinetic Energy | 428.3061 | eV |
| Coulomb (Steric+OrbInt) Energy | -120.4912 | eV |
| XC Energy | -457.9885 | eV |
| Solvation | -95.6853 | eV |
| Total Bonding Energy | -505.8400 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000067744 |
| Orthogonalized Fragments: | 0.00033314884595 |
| SCF: | 0.00019589145467 |
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 |
|---|---|---|---|
| -115.63065346 | 179.41468501 | 146.92808498 | 259.12919437 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 356.69454009 | 592.27508730 | 268.20817724 | -512.79793581 | -444.28472754 | 156.10339571 |
Timing
| Factor | |
|---|---|
| Cpu | 884.88 |
| System | 35.42 |
| Elapsed | 929.33 |
Report data
This HTML file
