GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs_reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472832 |
| 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 | C5 | 2.128915 |
| Ru1 | C2 | 2.173367 |
| Ru1 | C7 | 2.146172 |
| Ru1 | C6 | 2.182612 |
| Ru1 | C23 | 2.127443 |
| Ru1 | C3 | 2.256916 |
| Ru1 | O14 | 2.062389 |
| Ru1 | C4 | 2.216264 |
| C2 | C3 | 1.426052 |
| C2 | H8 | 1.092879 |
| C2 | C6 | 1.414732 |
| C3 | H9 | 1.091552 |
| C3 | C4 | 1.400816 |
| C4 | C5 | 1.429444 |
| C4 | H10 | 1.092528 |
| C5 | C7 | 1.419240 |
| C5 | H11 | 1.091639 |
| C6 | H12 | 1.091014 |
| C6 | C7 | 1.417660 |
| C7 | H13 | 1.091979 |
| O14 | C15 | 1.252965 |
| C15 | C29 | 1.491104 |
| C15 | N16 | 1.334068 |
| N16 | H18 | 1.014858 |
| N16 | C17 | 1.405190 |
| C17 | C19 | 1.398505 |
| C17 | C23 | 1.416272 |
| C19 | H25 | 1.093504 |
| C19 | C20 | 1.389076 |
| C20 | H26 | 1.092382 |
| C20 | C21 | 1.396730 |
| C21 | C22 | 1.387962 |
| C21 | H27 | 1.091856 |
| C22 | H28 | 1.093260 |
| C22 | C23 | 1.415395 |
| H24 | O33 | 1.168772 |
| C29 | H30 | 1.101260 |
| C29 | H31 | 1.096892 |
| C29 | H32 | 1.098972 |
| O33 | C34 | 1.287801 |
| C34 | C35 | 1.481590 |
| C34 | N39 | 1.311060 |
| C35 | H36 | 1.101077 |
| C35 | H38 | 1.096557 |
| C35 | H37 | 1.100324 |
| N39 | C40 | 1.431157 |
| N39 | H41 | 1.018777 |
| C40 | C43 | 1.395682 |
| C40 | C42 | 1.396263 |
| C42 | H47 | 1.091883 |
| C42 | C46 | 1.391850 |
| C43 | C44 | 1.392859 |
| C43 | H48 | 1.093171 |
| C44 | H49 | 1.092357 |
| C44 | C45 | 1.395135 |
| C45 | H50 | 1.092183 |
| C45 | C46 | 1.394980 |
| C46 | H51 | 1.091636 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.07639321 | Eh |
| Nuclear Repulsion | 2888.61206349 | Eh |
| Electronic Energy | -4093.68845670 | Eh |
| One Electron Energy | -7369.68058578 | Eh |
| Two Electron Energy | 3275.99212908 | Eh |
| Potential Energy | -2338.14158532 | Eh |
| Kinetic Energy | 1133.06519210 | Eh |
| Virial Ratio | 2.06355433 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.21994 | 27.12248 | -1.09746 |
| y | 39.89102 | -38.76582 | 1.12520 |
| z | -103.89474 | 103.94219 | 0.04744 |
| μ [Debye] | 3.99696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.07639321 | Eh |
| Dispersion correction | -0.07422167 | Eh |
| Final Single Point Energy | -1205.15144094 | Eh |
| Nuclear Repulsion | 2888.61206349 | Eh |
| Zero point vibrational energy | 0.4163876 | Eh |
| Total enthalpy | -1204.70873513 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03923792 | Eh |
| Rotational entropy | 0.0166629 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07690072 | Eh |
| Final Gibbs free energy | -1204.78613307 | Eh |
Report data
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