GENERAL INFO
| Title: | KO2m_tddft |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/1782 |
| Program: | ADF |
| Author: | D’Amore, Lorenzo |
| Formula: | C29H57Cu2N8O2K |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| 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) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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 | -420.8732 | eV |
| Kinetic Energy | 470.2688 | eV |
| Coulomb (Steric+OrbInt) Energy | -90.8675 | eV |
| XC Energy | -504.0378 | eV |
| Solvation | -4.5990 | eV |
| Dispersion Energy | -3.8361 | eV |
| Total Bonding Energy | -553.9449 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024452 |
| Orthogonalized Fragments: | 0.00037158953161 |
| SCF: | 0.00053616692063 |
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 |
|---|---|---|---|---|---|
| -23.07376387 | -40.11006766 | 8.70598875 | 32.01434065 | 21.44572599 | -8.94057678 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.91693 |
Final Excitation Energies
Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Timing
| Factor | |
|---|---|
| Cpu | 38147.90 |
| System | 459.34 |
| Elapsed | 38805.34 |
Report data
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