| Title: | /dicopper diCu_D_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3551 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C36H36Cu2N10O2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
| Charge: | 2 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -483.2576 | eV |
| Kinetic Energy | 481.6938 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.2404 | eV |
| XC Energy | -501.4389 | eV |
| Solvation | -4.8395 | eV |
| Dispersion Energy | -2.9154 | eV |
| Total Bonding Energy | -552.9981 | eV |
| Sum-of-Fragments: | 0.00000000016691 |
| Orthogonalized Fragments: | 0.00051079811520 |
| SCF: | 0.00076233397800 |