GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472830 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C22H24N2O2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C3 | 2.251290 |
| Ru1 | C2 | 2.198725 |
| Ru1 | C7 | 2.162704 |
| Ru1 | C5 | 2.130213 |
| Ru1 | C6 | 2.189736 |
| Ru1 | C23 | 2.127988 |
| Ru1 | C4 | 2.172005 |
| Ru1 | O14 | 2.065684 |
| C2 | H8 | 1.093129 |
| C2 | C3 | 1.412992 |
| C2 | C6 | 1.424231 |
| C3 | H9 | 1.091449 |
| C3 | C4 | 1.413437 |
| C4 | H10 | 1.092691 |
| C4 | C5 | 1.422175 |
| C5 | C7 | 1.424216 |
| C5 | H11 | 1.091573 |
| C6 | H12 | 1.091737 |
| C6 | C7 | 1.410113 |
| C7 | H13 | 1.092108 |
| O14 | C15 | 1.253607 |
| C15 | N16 | 1.333932 |
| C15 | C29 | 1.491190 |
| N16 | H18 | 1.014833 |
| N16 | C17 | 1.405438 |
| C17 | C19 | 1.398681 |
| C17 | C23 | 1.415523 |
| C19 | H25 | 1.093887 |
| C19 | C20 | 1.389168 |
| C20 | H26 | 1.092053 |
| C20 | C21 | 1.396543 |
| C21 | C22 | 1.388131 |
| C21 | H27 | 1.091176 |
| C22 | H28 | 1.094234 |
| C22 | C23 | 1.415362 |
| H24 | O33 | 1.160788 |
| C29 | H32 | 1.098995 |
| C29 | H30 | 1.101014 |
| C29 | H31 | 1.096589 |
| O33 | C34 | 1.290105 |
| C34 | C35 | 1.481023 |
| C34 | N39 | 1.311080 |
| C35 | H37 | 1.100292 |
| C35 | H36 | 1.101226 |
| C35 | H38 | 1.096766 |
| N39 | C40 | 1.430019 |
| N39 | H41 | 1.018827 |
| C40 | C43 | 1.395913 |
| C40 | C42 | 1.396586 |
| C42 | C46 | 1.391102 |
| C42 | H47 | 1.091624 |
| C43 | C44 | 1.392530 |
| C43 | H48 | 1.093292 |
| C44 | H49 | 1.092397 |
| C44 | C45 | 1.395034 |
| C45 | H50 | 1.091894 |
| C45 | C46 | 1.395066 |
| C46 | H51 | 1.091472 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.06195520 | Eh |
| Nuclear Repulsion | 2879.47335086 | Eh |
| Electronic Energy | -4084.53530607 | Eh |
| One Electron Energy | -7351.47225690 | Eh |
| Two Electron Energy | 3266.93695083 | Eh |
| Potential Energy | -2338.14363243 | Eh |
| Kinetic Energy | 1133.08167723 | Eh |
| Virial Ratio | 2.06352612 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.19976 | 29.12402 | -1.07575 |
| y | 39.16558 | -38.01498 | 1.15060 |
| z | -104.22289 | 104.30393 | 0.08104 |
| μ [Debye] | 4.00902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.0619552 | Eh |
| Dispersion correction | -0.07425288 | Eh |
| Final Single Point Energy | -1205.150639 | Eh |
| Nuclear Repulsion | 2879.47335086 | Eh |
| Zero point vibrational energy | 0.4157008 | Eh |
| Total enthalpy | -1204.69320956 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04045798 | Eh |
| Rotational entropy | 0.01668436 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07814224 | Eh |
| Final Gibbs free energy | -1204.7713518 | Eh |
Report data
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