GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472860 |
| 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 | 2.258611 |
| Ru1 | C3 | 2.208667 |
| Ru1 | C4 | 2.120246 |
| Ru1 | O14 | 2.053998 |
| Ru1 | C6 | 2.178761 |
| Ru1 | C5 | 2.143661 |
| Ru1 | C7 | 2.187305 |
| Ru1 | C23 | 2.129192 |
| C2 | H8 | 1.091268 |
| C2 | C3 | 1.401667 |
| C2 | C6 | 1.423911 |
| C3 | C4 | 1.428747 |
| C3 | H9 | 1.092718 |
| C4 | H10 | 1.091686 |
| C4 | C5 | 1.421279 |
| C5 | H11 | 1.092070 |
| C5 | C7 | 1.415910 |
| C6 | C7 | 1.416424 |
| C6 | H12 | 1.092806 |
| C7 | H13 | 1.091070 |
| O14 | C15 | 1.249540 |
| C15 | N16 | 1.337526 |
| C15 | C29 | 1.491446 |
| N16 | H18 | 1.014743 |
| N16 | C17 | 1.402917 |
| C17 | C19 | 1.399796 |
| C17 | C23 | 1.415890 |
| C19 | H25 | 1.093167 |
| C19 | C20 | 1.388114 |
| C20 | H26 | 1.092338 |
| C20 | C21 | 1.397662 |
| C21 | C22 | 1.386876 |
| C21 | H27 | 1.092116 |
| C22 | H28 | 1.094066 |
| C22 | C23 | 1.416650 |
| H24 | O33 | 1.157046 |
| C29 | H32 | 1.101652 |
| C29 | H30 | 1.096696 |
| C29 | H31 | 1.097533 |
| O33 | C34 | 1.280174 |
| C34 | N39 | 1.313011 |
| C34 | C35 | 1.481508 |
| C35 | H37 | 1.101652 |
| C35 | H38 | 1.097064 |
| C35 | H36 | 1.100057 |
| N39 | C40 | 1.436689 |
| N39 | H41 | 1.018746 |
| C40 | C42 | 1.393980 |
| C40 | C43 | 1.395738 |
| C42 | H47 | 1.091872 |
| C42 | C46 | 1.393258 |
| C43 | H48 | 1.092694 |
| C43 | C44 | 1.392872 |
| C44 | C45 | 1.395417 |
| C44 | H49 | 1.092652 |
| C45 | C46 | 1.394853 |
| C45 | H50 | 1.092419 |
| C46 | H51 | 1.091744 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.06072731 | Eh |
| Nuclear Repulsion | 2814.83875358 | Eh |
| Electronic Energy | -4019.89948088 | Eh |
| One Electron Energy | -7222.85906343 | Eh |
| Two Electron Energy | 3202.95958254 | Eh |
| Potential Energy | -2338.18587377 | Eh |
| Kinetic Energy | 1133.12514646 | Eh |
| Virial Ratio | 2.06348423 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.54275 | 12.72835 | 0.18560 |
| y | 35.30804 | -34.05930 | 1.24873 |
| z | -109.87600 | 109.54745 | -0.32855 |
| μ [Debye] | 3.31579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.06072731 | Eh |
| Dispersion correction | -0.0729166 | Eh |
| Final Single Point Energy | -1205.14792391 | Eh |
| Nuclear Repulsion | 2814.83875358 | Eh |
| Zero point vibrational energy | 0.41825789 | Eh |
| Total enthalpy | -1204.6875136 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03584062 | Eh |
| Rotational entropy | 0.0167969 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07363742 | Eh |
| Final Gibbs free energy | -1204.76115102 | Eh |
Report data
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