GENERAL INFO
| Title: | /uv uv_bodsep_Cl_Os_monomer_DMF_-1_0 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4456 |
| Program: | ADF 2019 |
| Author: | Martins, Frederico |
| Formula: | C20H12ClN4Os |
| 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) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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 | -258.8693 | eV |
| Kinetic Energy | 225.4180 | eV |
| Coulomb (Steric+OrbInt) Energy | 24.2750 | eV |
| XC Energy | -263.0087 | eV |
| Solvation | -2.5616 | eV |
| Dispersion Energy | -1.0505 | eV |
| Total Bonding Energy | -275.7971 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020053 |
| Orthogonalized Fragments: | 0.00026219836494 |
| SCF: | 0.00044819321022 |
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 | -5.48143811 |
| quad-xy | 8.62468620 |
| quad-xz | -0.52495751 |
| quad-yy | 28.65970766 |
| quad-yz | -2.97360258 |
| quad-zz | -23.17826955 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
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 | 8446.31 |
| System | 46.64 |
| Elapsed | 8526.39 |
Report data
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