GENERAL INFO
| Title: | ts_sc-thio_2_3_2219509_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4858 |
| 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: | 3 |
| Spin polarization: | 2 |
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 | -311.7655 | eV |
| Kinetic Energy | 400.6411 | eV |
| Coulomb (Steric+OrbInt) Energy | -118.5192 | eV |
| XC Energy | -363.1543 | eV |
| Solvation | -5.8292 | eV |
| Dispersion Energy | -5.9987 | eV |
| Total Bonding Energy | -404.6259 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001482366 |
| Orthogonalized Fragments: | 0.00059624758896 |
| SCF: | 0.00056678802427 |
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 | 29.67125774 |
| quad-xy | 14.23677338 |
| quad-xz | -6.90730630 |
| quad-yy | -12.82934475 |
| quad-yz | -7.57548152 |
| quad-zz | -16.84191299 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.14819 |
Timing
| Factor | |
|---|---|
| Cpu | 884.25 |
| System | 6.56 |
| Elapsed | 892.58 |
Report data
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