GENERAL INFO
| Title: | ts_sc-thio_2_5_2219356_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4857 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C23H43FeN5OS |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | -308.4001 | eV |
| Kinetic Energy | 402.3230 | eV |
| Coulomb (Steric+OrbInt) Energy | -123.0938 | eV |
| XC Energy | -364.2270 | eV |
| Solvation | -5.7712 | eV |
| Dispersion Energy | -5.8467 | eV |
| Total Bonding Energy | -405.0159 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001482329 |
| Orthogonalized Fragments: | 0.00059307857407 |
| SCF: | 0.00056339617787 |
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 | 33.45604495 |
| quad-xy | 16.64213008 |
| quad-xz | 4.43388408 |
| quad-yy | -12.02832771 |
| quad-yz | 7.11725573 |
| quad-zz | -21.42771724 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.28840 |
Timing
| Factor | |
|---|---|
| Cpu | 876.12 |
| System | 6.51 |
| Elapsed | 884.18 |
Report data
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