GENERAL INFO
| Title: | sp_s12g_3Sc_A |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1635 |
| Program: | ADF |
| Author: | Swart, Marcel |
| Formula: | C20H29CuF12N4O11ScS4 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.94000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 8.90000 | |
| 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 | -447.1671 | eV |
| Kinetic Energy | 358.2555 | eV |
| Coulomb (Steric+OrbInt) Energy | 76.8060 | eV |
| XC Energy | -453.2954 | eV |
| Solvation | -2.4472 | eV |
| Dispersion Energy | -3.2753 | eV |
| Total Bonding Energy | -471.1235 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024339 |
| Orthogonalized Fragments: | 0.00096304370253 |
| SCF: | 0.00058758581492 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | -19.37548717 |
| quad-xy | -4.18766388 |
| quad-xz | -13.08901936 |
| quad-yy | -14.01948760 |
| quad-yz | 0.56628836 |
| quad-zz | 33.39497476 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 11407.91 |
| System | 107.31 |
| Elapsed | 11523.31 |
Report data
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