GENERAL INFO
| Title: | /B3LYP/Ta Ta02O7-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93891 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O7Ta2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -2 |
| 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 | -55.9755 | eV |
| Kinetic Energy | 97.6752 | eV |
| Coulomb (Steric+OrbInt) Energy | -38.2854 | eV |
| XC Energy | -102.8470 | eV |
| Solvation | -8.5150 | eV |
| Total Bonding Energy | -107.9478 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000009581 |
| Orthogonalized Fragments: | 0.00006191635147 |
| SCF: | 0.00008446599491 |
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 |
|---|---|---|---|
| 9.93102797 | -39.10116976 | -30.97627985 | 50.86311735 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 102.49141929 | 16.14863673 | 54.97129610 | -72.97321031 | -119.34242466 | -29.51820898 |
Timing
| Factor | |
|---|---|
| Cpu | 60.98 |
| System | 5.93 |
| Elapsed | 67.89 |
Report data
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