GENERAL INFO
| Title: | /B3LYP/Ta Ta01O5-5H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93894 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H5O5Ta |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| 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 | -43.9502 | eV |
| Kinetic Energy | 72.1045 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.9544 | eV |
| XC Energy | -73.5599 | eV |
| Solvation | -0.7901 | eV |
| Total Bonding Energy | -80.1501 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006442 |
| Orthogonalized Fragments: | 0.00003352036138 |
| SCF: | 0.00005089282591 |
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 |
|---|---|---|---|
| 0.75790940 | 2.58798331 | -1.54420404 | 3.10751515 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.58268987 | 15.45590497 | 0.20077599 | 1.73397936 | 6.50564778 | -6.31666923 |
Timing
| Factor | |
|---|---|
| Cpu | 24.59 |
| System | 2.95 |
| Elapsed | 28.21 |
Report data
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