GENERAL INFO
| Title: | EQ1_ADF_ZORAopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485738 |
| Program: | AMS 2024.102 |
| Author: | Novotny, Jan |
| Formula: | C9H13Cl2N2O2Ru |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
Solvation input
| Solvent name: | Chloroform | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.17000 | Å |
| Dielectric Constant (EPSL) | 4.80000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1051.30655546 | |
| COSMO surface volume: | 2062.39619822 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -135.500282 | eV |
| Kinetic Energy | 202.102248 | eV |
| Coulomb (Steric+OrbInt) Energy | -75.509334 | eV |
| XC Energy | -204.728663 | eV |
| Solvation | -1.055040 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -214.691085 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000002307219 |
| Orthogonalized Fragments: | 0.00058274456731 |
| SCF: | 0.00039107572957 |
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.96727114 | -0.02140561 | -0.30082523 | 0.301586 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.69493561 | 1.23865227 | 14.08382024 | -35.05318231 | 7.68057887 | 51.74811792 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.75395440 |
Timing
| Factor | |
|---|---|
| Cpu | 751.45559600 |
| System | 9.20497800 |
| Elapsed | 761.55636907 |
Input file
Report data
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