GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-29-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472824 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H14Cl2N2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N5 | 1.339847 |
| C1 | Ru8 | 2.001068 |
| C1 | N2 | 1.335207 |
| N2 | C3 | 1.458468 |
| N2 | C6 | 1.442836 |
| C3 | H15 | 1.099948 |
| C3 | H14 | 1.105458 |
| C3 | C4 | 1.526771 |
| C4 | N5 | 1.454269 |
| C4 | H17 | 1.100284 |
| C4 | H16 | 1.105820 |
| N5 | C7 | 1.439637 |
| C6 | H18 | 1.101109 |
| C6 | H20 | 1.097908 |
| C6 | H19 | 1.100960 |
| C7 | H21 | 1.099549 |
| C7 | H23 | 1.101148 |
| C7 | H22 | 1.101867 |
| Ru8 | C9 | 2.146729 |
| Ru8 | Cl13 | 2.391379 |
| Ru8 | Cl11 | 2.374445 |
| Ru8 | C12 | 1.805684 |
| Ru8 | C10 | 2.319199 |
| C9 | H26 | 1.081454 |
| C9 | C10 | 1.246565 |
| C10 | H27 | 1.078839 |
| C12 | H25 | 1.104357 |
| C12 | H24 | 1.105185 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1436.48077845 | Eh |
| Nuclear Repulsion | 1220.91531124 | Eh |
| Electronic Energy | -2657.39608969 | Eh |
| One Electron Energy | -4437.47086792 | Eh |
| Two Electron Energy | 1780.07477822 | Eh |
| Potential Energy | -2805.35536759 | Eh |
| Kinetic Energy | 1368.87458914 | Eh |
| Virial Ratio | 2.04938815 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.85738 | 4.79091 | -0.06647 |
| y | 6.49499 | -6.33870 | 0.15629 |
| z | -63.44332 | 61.84097 | -1.60235 |
| μ [Debye] | 4.09568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1436.48077845 | Eh |
| Dispersion correction | -0.03508018 | Eh |
| Final Single Point Energy | -1436.66455509 | Eh |
| Nuclear Repulsion | 1220.91531124 | Eh |
| Zero point vibrational energy | 0.2024664 | Eh |
| Total enthalpy | -1436.29619315 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02233819 | Eh |
| Rotational entropy | 0.01536929 | Eh |
| Translational entropy | 0.02047448 | Eh |
| Final entropy | 0.05818196 | Eh |
| Final Gibbs free energy | -1436.35437511 | Eh |
Report data
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