GENERAL INFO
| Title: | DIA_EQ1_Orca_OPT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485759 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Novotny, Jan |
| Formula: | C9H13Cl2N2O2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl29 | 2.257944 |
| Ru1 | N16 | 2.006280 |
| Ru1 | Cl22 | 2.258284 |
| Ru1 | O2 | 1.975761 |
| Ru1 | N23 | 2.003073 |
| Ru1 | O3 | 1.978017 |
| O2 | C4 | 1.274139 |
| O3 | C5 | 1.273713 |
| C4 | C7 | 1.488302 |
| C4 | C6 | 1.396930 |
| C5 | C8 | 1.488331 |
| C5 | C6 | 1.397453 |
| C6 | H9 | 1.080026 |
| C7 | H10 | 1.087062 |
| C7 | H12 | 1.091797 |
| C7 | H11 | 1.092255 |
| C8 | H13 | 1.092683 |
| C8 | H15 | 1.091286 |
| C8 | H14 | 1.087113 |
| N16 | C17 | 1.143334 |
| C17 | C18 | 1.437020 |
| C18 | H21 | 1.090846 |
| C18 | H19 | 1.091097 |
| C18 | H20 | 1.090613 |
| N23 | C24 | 1.143628 |
| C24 | C25 | 1.436758 |
| C25 | H27 | 1.090696 |
| C25 | H26 | 1.091260 |
| C25 | H28 | 1.090757 |
Solvation input
| CPCM Dielectric | -0.06307780628816Eh |
Parameters: |
|
| Epsilon | 4.8030 |
| Refrac | 1.4459 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.4000 |
| O | 1.8240 |
| C | 2.0400 |
| H | 1.3200 |
| N | 1.8600 |
| Cl | 2.1000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1625.19542210760619 | Eh |
| Nuclear Repulsion | 1559.30491068994388 | Eh |
| Electronic Energy | -3184.43725602890709 | Eh |
| One Electron Energy | -5351.23609317949013 | Eh |
| Two Electron Energy | 2166.79883715058304 | Eh |
| Potential Energy | -3184.90596949532301 | Eh |
| Kinetic Energy | 1559.71054738771704 | Eh |
| Virial Ratio | 2.04198527401739 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.709953047 | -32.145727172 | 2.564225875 |
| y | -37.602030242 | 34.845709831 | -2.756320411 |
| z | 9.027808371 | -8.426789844 | 0.601018528 |
| μ [Debye] | 9.690146028 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1625.19542211 | Eh |
| Final Single Point Energy | -1625.22397039 | Eh |
| CPCM Dielectric | -0.06307781 | Eh |
| Nuclear Repulsion | 1559.30491069 | Eh |
| Zero point vibrational energy | 0.20971331 | Eh |
| <S^2> | 0.988 | (expected value: 0) |
| Total enthalpy | -1624.99386378 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0301169 | Eh |
| Rotational entropy | 0.01593133 | Eh |
| Translational entropy | 0.02065835 | Eh |
| Final entropy | 0.06670658 | Eh |
| Final Gibbs free energy | -1625.06057036 | Eh |
Report data
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