| Title: | Sample title |
| Program: | ADF 2009 |
| Author: | Test author |
| Formula: | O 40 P 1 W 12 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | T(D) |
| Charge | -3 |
| Multiplicity | 1 |
| Division Level for Surface Triangles (NDIV) | 5 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
| Factor | |
|---|---|
| Cpu | 0.15 |
| System | 0.06 |
| Ellapsed | 0.39 |
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
| Factor | |
|---|---|
| Cpu | 0.17 |
| System | 0.04 |
| Ellapsed | 0.22 |
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
| Factor | |
|---|---|
| Cpu | 2.30 |
| System | 0.05 |
| Ellapsed | 2.37 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -460.2424 | eV |
| Kinetic Energy | 486.1171 | eV |
| Coulomb (Steric+OrbInt) Energy | -43.6989 | eV |
| XC Energy | -531.4156 | eV |
| Solvation | -10.8524 | eV |
| Total Bonding Energy | -560.0921 | eV |
| Sum-of-Fragments: | 0.00006282407206 |
| Orthogonalized Fragments: | 0.00344447445832 |
| SCF: | 0.00262270996561 |
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
| Factor | |
|---|---|
| Cpu | 19401.28 |
| System | 3147.20 |
| Ellapsed | 22587.81 |