| Title: | /M06L/Ta Ta07O22-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93555 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O22Ta7 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Charge: | -9 |
| Multiplicity: | 1 |
| 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 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -192.0222 | eV |
| Kinetic Energy | 267.4597 | eV |
| Coulomb (Steric+OrbInt) Energy | 29.0791 | eV |
| XC Energy | -291.8109 | eV |
| Solvation | -114.0947 | eV |
| Total Bonding Energy | -301.3890 | eV |
| X | Y | Z | Total |
|---|---|---|---|
| -151.68282828 | -41.72573074 | -145.66608849 | 214.39992150 |
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -177.35346506 | -248.27899369 | -579.89526710 | 263.73447451 | -174.79664735 | -86.38100945 |
| Factor | |
|---|---|
| Cpu | 646.31 |
| System | 10.27 |
| Elapsed | 663.98 |