GENERAL INFO
| Title: | sp_s12g_3_C |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1631 |
| Program: | ADF |
| Author: | Swart, Marcel |
| Formula: | C17H29CuF3N4O2S |
| 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 | -264.7087 | eV |
| Kinetic Energy | 266.1597 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.0808 | eV |
| XC Energy | -297.9265 | eV |
| Solvation | -2.1816 | eV |
| Dispersion Energy | -1.9314 | eV |
| Total Bonding Energy | -324.6693 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000013628 |
| Orthogonalized Fragments: | 0.00036361280654 |
| SCF: | 0.00037925677307 |
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 | 0.19274424 |
| quad-xy | 4.21142965 |
| quad-xz | 21.52700940 |
| quad-yy | 25.51548695 |
| quad-yz | 34.55471231 |
| quad-zz | -25.70823119 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 4471.97 |
| System | 40.05 |
| Elapsed | 4518.49 |
Report data
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