GENERAL INFO
| Title: | sp_s12g_1_B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1636 |
| Program: | ADF |
| Author: | Swart, Marcel |
| Formula: | C17H32CuN4O2S |
| 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 | -250.5535 | eV |
| Kinetic Energy | 267.0145 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.2016 | eV |
| XC Energy | -292.9311 | eV |
| Solvation | -2.3353 | eV |
| Dispersion Energy | -1.9066 | eV |
| Total Bonding Energy | -321.9137 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012706 |
| Orthogonalized Fragments: | 0.00034468507061 |
| SCF: | 0.00036654803549 |
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)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 36.15474305 | -4.66211575 | -4.73288456 | -28.52967719 | -0.81699380 | -7.62506586 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 7048.92 |
| System | 66.57 |
| Elapsed | 7119.69 |
Report data
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