GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/IDPP_TS_H Ru-CH_idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472856 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C22H24N2O2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C2 | 2.257826 |
| Ru1 | C23 | 2.127687 |
| Ru1 | C6 | 2.172906 |
| Ru1 | C5 | 2.143093 |
| Ru1 | C7 | 2.180560 |
| Ru1 | O14 | 2.063962 |
| Ru1 | C3 | 2.224994 |
| Ru1 | C4 | 2.129685 |
| C2 | H8 | 1.091702 |
| C2 | C6 | 1.428305 |
| C2 | C3 | 1.398994 |
| C3 | C4 | 1.430008 |
| C3 | H9 | 1.092388 |
| C4 | H10 | 1.091717 |
| C4 | C5 | 1.417682 |
| C5 | H11 | 1.092136 |
| C5 | C7 | 1.419497 |
| C6 | C7 | 1.412701 |
| C6 | H12 | 1.092818 |
| C7 | H13 | 1.091097 |
| O14 | C15 | 1.252735 |
| C15 | N16 | 1.333687 |
| C15 | C29 | 1.491542 |
| N16 | C17 | 1.405168 |
| N16 | H18 | 1.014760 |
| C17 | C19 | 1.398481 |
| C17 | C23 | 1.416629 |
| C19 | H25 | 1.093612 |
| C19 | C20 | 1.389030 |
| C20 | C21 | 1.396595 |
| C20 | H26 | 1.092233 |
| C21 | H27 | 1.091935 |
| C21 | C22 | 1.388163 |
| C22 | C23 | 1.415530 |
| C22 | H28 | 1.092961 |
| H24 | O33 | 1.165999 |
| C29 | H32 | 1.097986 |
| C29 | H31 | 1.097781 |
| C29 | H30 | 1.102124 |
| O33 | C34 | 1.287697 |
| C34 | C35 | 1.481461 |
| C34 | N39 | 1.311094 |
| C35 | H36 | 1.100702 |
| C35 | H38 | 1.097119 |
| C35 | H37 | 1.101551 |
| N39 | H41 | 1.018872 |
| N39 | C40 | 1.431114 |
| C40 | C43 | 1.395644 |
| C40 | C42 | 1.396452 |
| C42 | H47 | 1.091796 |
| C42 | C46 | 1.391631 |
| C43 | H48 | 1.093142 |
| C43 | C44 | 1.392980 |
| C44 | H49 | 1.092020 |
| C44 | C45 | 1.395108 |
| C45 | H50 | 1.092040 |
| C45 | C46 | 1.394825 |
| C46 | H51 | 1.091581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1204.98864450 | Eh |
| Nuclear Repulsion | 2814.75889263 | Eh |
| Electronic Energy | -4019.74753713 | Eh |
| One Electron Energy | -7222.66648557 | Eh |
| Two Electron Energy | 3202.91894844 | Eh |
| Potential Energy | -2337.82737989 | Eh |
| Kinetic Energy | 1132.83873538 | Eh |
| Virial Ratio | 2.06368948 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.51088 | 25.51941 | -0.99147 |
| y | 35.46850 | -34.17491 | 1.29359 |
| z | -106.07624 | 106.08093 | 0.00469 |
| μ [Debye] | 4.14274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1204.9886445 | Eh |
| Dispersion correction | -0.07407055 | Eh |
| Final Single Point Energy | -1205.15134002 | Eh |
| Nuclear Repulsion | 2814.75889263 | Eh |
| Zero point vibrational energy | 0.41148321 | Eh |
| Total enthalpy | -1204.6252729 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03259939 | Eh |
| Rotational entropy | 0.01678853 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07038782 | Eh |
| Final Gibbs free energy | -1204.69566072 | Eh |
Report data
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