GENERAL INFO
| Title: | /BP86/Ta Ta01O4-4H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94218 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H4O4Ta |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 1 |
| 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 | -38.3934 | eV |
| Kinetic Energy | 42.2332 | eV |
| Coulomb (Steric+OrbInt) Energy | -12.5826 | eV |
| XC Energy | -38.7328 | eV |
| Solvation | -3.2183 | eV |
| Total Bonding Energy | -50.6938 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005634 |
| Orthogonalized Fragments: | 0.00004335576743 |
| SCF: | 0.00005732234487 |
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 |
|---|---|---|---|
| 10.82521314 | 4.43133809 | 16.63051873 | 20.33214573 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.13781851 | 9.89059337 | 35.54884451 | -31.17297102 | 20.60161354 | 35.31078953 |
Timing
| Factor | |
|---|---|
| Cpu | 6.51 |
| System | 1.66 |
| Elapsed | 8.67 |
Report data
This HTML file
