| Title: | Sample title |
| Program: | ADF 2010 |
| Author: | Test author |
| Formula: | C 2 H 21 Mo 24 O 77 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
| Charge | 5 |
| Multiplicity | 1 |
| Division Level for Surface Triangles (NDIV) | 3 | |
| 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 | 0.17 |
| System | 0.05 |
| Ellapsed | 0.36 |
| 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 | 0.31 |
| System | 0.06 |
| Ellapsed | 0.54 |
| 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 | 0.22 |
| System | 0.06 |
| Ellapsed | 0.42 |
| 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 | 0.23 |
| System | 0.05 |
| Ellapsed | 0.46 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -686.8324 | eV |
| Kinetic Energy | -366.2819 | eV |
| Coulomb (Steric+OrbInt) Energy | 791.6752 | eV |
| XC Energy | -556.8355 | eV |
| Solvation | -39.7072 | eV |
| Total Bonding Energy | -857.9817 | eV |
| Sum-of-Fragments: | 0.00002684293407 |
| Orthogonalized Fragments: | 0.00914060828549 |
| SCF: | 0.00791584712095 |