GENERAL INFO
| Title: | EQ1_Orca_UKSopt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485736 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Novotny, Jan |
| Formula: | C9H13Cl2N2O2Ru |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N4 | 1.995522 |
| Ru1 | Cl2 | 2.327594 |
| Ru1 | N24 | 1.994547 |
| Ru1 | Cl23 | 2.327738 |
| Ru1 | O17 | 2.017277 |
| Ru1 | O3 | 2.018027 |
| O3 | C5 | 1.269920 |
| N4 | C12 | 1.144466 |
| C5 | C6 | 1.395756 |
| C5 | C8 | 1.496603 |
| C6 | C18 | 1.395730 |
| C6 | H7 | 1.080064 |
| C8 | H10 | 1.092128 |
| C8 | H9 | 1.091964 |
| C8 | H11 | 1.087710 |
| C12 | C13 | 1.441602 |
| C13 | H16 | 1.090502 |
| C13 | H15 | 1.090534 |
| C13 | H14 | 1.090444 |
| O17 | C18 | 1.269943 |
| C18 | C19 | 1.496668 |
| C19 | H22 | 1.087686 |
| C19 | H21 | 1.091993 |
| C19 | H20 | 1.092052 |
| N24 | C25 | 1.144627 |
| C25 | C26 | 1.441753 |
| C26 | H29 | 1.090446 |
| C26 | H28 | 1.090579 |
| C26 | H27 | 1.090474 |
Solvation input
| CPCM Dielectric | -0.04152200423246Eh |
Parameters: |
|
| Epsilon | 4.8030 |
| Refrac | 1.4459 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.4000 |
| Cl | 2.1000 |
| O | 1.8240 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1625.44715031316377 | Eh |
| Nuclear Repulsion | 1559.71787415311019 | Eh |
| Electronic Energy | -3185.12351397873681 | Eh |
| One Electron Energy | -5375.52302266982679 | Eh |
| Two Electron Energy | 2190.39950869108998 | Eh |
| Potential Energy | -3185.72116059586460 | Eh |
| Kinetic Energy | 1560.27401028270060 | Eh |
| Virial Ratio | 2.04177031700903 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.561675598 | -47.680156512 | 3.881519087 |
| y | -0.616578918 | 0.592362353 | -0.024216564 |
| z | 5.322649904 | -5.134396620 | 0.188253284 |
| μ [Debye] | 9.877826068 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1625.44715031 | Eh |
| Final Single Point Energy | -1625.45034033 | Eh |
| CPCM Dielectric | -0.041522 | Eh |
| Nuclear Repulsion | 1559.71787415 | Eh |
| Zero point vibrational energy | 0.21092181 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
| Total enthalpy | -1625.21654061 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03543561 | Eh |
| Rotational entropy | 0.0159461 | Eh |
| Translational entropy | 0.02065835 | Eh |
| Final entropy | 0.07269452 | Eh |
| Final Gibbs free energy | -1625.28923512 | Eh |
Report data
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