GENERAL INFO
| Title: | NaO2m_tddft |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1784 |
| Program: | ADF |
| Author: | D’Amore, Lorenzo |
| Formula: | C29H57Cu2N8O2Na |
| 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 | -421.5763 | eV |
| Kinetic Energy | 472.3948 | eV |
| Coulomb (Steric+OrbInt) Energy | -91.8956 | eV |
| XC Energy | -503.9866 | eV |
| Solvation | -4.7318 | eV |
| Dispersion Energy | -3.8305 | eV |
| Total Bonding Energy | -553.6260 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024298 |
| Orthogonalized Fragments: | 0.00037193765912 |
| SCF: | 0.00053806461165 |
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 | -311.02866276 |
| quad-xy | -12.06185010 |
| quad-xz | 221.17614848 |
| quad-yy | -291.97756331 |
| quad-yz | 141.24428025 |
| quad-zz | 603.00622607 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.91628 |
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 | 29873.50 |
| System | 371.43 |
| Elapsed | 30391.63 |
Report data
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