GENERAL INFO
| Title: | /M06L/Ta Ta02O7-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93570 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O7Ta2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == 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 | -54.0627 | eV |
| Kinetic Energy | 85.4771 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.4956 | eV |
| XC Energy | -87.5319 | eV |
| Solvation | -8.5223 | eV |
| Total Bonding Energy | -96.1354 | eV |
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 |
|---|---|---|---|
| 9.93726614 | -39.09380903 | -30.95270747 | 50.84432380 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 102.27332265 | 16.61382596 | 54.77386356 | -73.13278617 | -119.29034306 | -29.14053648 |
Timing
| Factor | |
|---|---|
| Cpu | 46.55 |
| System | 3.06 |
| Elapsed | 50.85 |
Report data
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