| Title: | Sample title |
| Program: | ADF 2013 |
| Author: | Test author |
| Formula: | O 19 W 6 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( CAMB3LYP == Not Default == ) |
| Symmetry : | O(H) |
| Charge | -2 |
| Multiplicity | 1 |
| Division Level for Surface Triangles (NDIV) | 5 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | 0.39 |
| System | 0.15 |
| Ellapsed | 0.75 |
| 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 | 230.58 |
| System | 0.23 |
| Ellapsed | 231.03 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -210.5105 | eV |
| Kinetic Energy | 275.2379 | eV |
| Coulomb (Steric+OrbInt) Energy | -78.0258 | eV |
| XC Energy | -309.1701 | eV |
| Solvation | -6.2309 | eV |
| Total Bonding Energy | -328.6994 | eV |
| Sum-of-Fragments: | 0.00000857487273 |
| Orthogonalized Fragments: | 0.00162276945617 |
| SCF: | 0.00197408460237 |
| 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 | 54709.46 |
| System | 5513.17 |
| Ellapsed | 60454.25 |