GENERAL INFO
| Title: | /dicobalt diCo_opt |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3456 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | H30Co2N12O2 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 4 |
| Multiplicity: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -162.7667 | eV |
| Kinetic Energy | 193.2218 | eV |
| Coulomb (Steric+OrbInt) Energy | -37.5729 | eV |
| XC Energy | -195.1233 | eV |
| Solvation | -24.4990 | eV |
| Dispersion Energy | -1.3777 | eV |
| Total Bonding Energy | -228.1177 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000038621 |
| Orthogonalized Fragments: | 0.00022025610717 |
| SCF: | 0.00047573485597 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -21.57075033 |
| quad-xy | -9.07079646 |
| quad-xz | -79.91507550 |
| quad-yy | -86.66951971 |
| quad-yz | 4.48912494 |
| quad-zz | 108.24027004 |
Timing
| Factor | |
|---|---|
| Cpu | 228.77 |
| System | 3.34 |
| Elapsed | 234.90 |
Report data
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