GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/minima Ru-CH_product |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472827 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C22H24N2O2Ru |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | C6 | 2.171665 |
| Ru1 | C23 | 2.039438 |
| Ru1 | C5 | 2.137492 |
| Ru1 | C7 | 2.175821 |
| Ru1 | O14 | 2.090587 |
| Ru1 | C3 | 2.259320 |
| Ru1 | C2 | 2.302222 |
| Ru1 | C4 | 2.118984 |
| C2 | C3 | 1.394276 |
| C2 | H8 | 1.091382 |
| C2 | C6 | 1.428343 |
| C3 | C4 | 1.433792 |
| C3 | H9 | 1.092261 |
| C4 | H10 | 1.091991 |
| C4 | C5 | 1.420530 |
| C5 | H11 | 1.091809 |
| C5 | C7 | 1.417303 |
| C6 | H12 | 1.093178 |
| C6 | C7 | 1.416538 |
| C7 | H13 | 1.091049 |
| O14 | C15 | 1.266018 |
| C15 | N16 | 1.322680 |
| C15 | C29 | 1.487797 |
| N16 | H18 | 1.015325 |
| N16 | C17 | 1.415717 |
| C17 | C19 | 1.401854 |
| C17 | C23 | 1.409983 |
| C19 | H25 | 1.094269 |
| C19 | C20 | 1.387682 |
| C20 | H26 | 1.091771 |
| C20 | C21 | 1.394622 |
| C21 | C22 | 1.393517 |
| C21 | H27 | 1.092376 |
| C22 | H28 | 1.092957 |
| C22 | C23 | 1.408201 |
| H24 | O33 | 0.993351 |
| C29 | H32 | 1.099280 |
| C29 | H30 | 1.100991 |
| C29 | H31 | 1.096725 |
| O33 | C34 | 1.307056 |
| C34 | N39 | 1.302224 |
| C34 | C35 | 1.473344 |
| C35 | H38 | 1.096094 |
| C35 | H37 | 1.102347 |
| C35 | H36 | 1.098874 |
| N39 | H41 | 1.020359 |
| N39 | C40 | 1.435115 |
| C40 | C43 | 1.397916 |
| C40 | C42 | 1.395058 |
| C42 | C46 | 1.392147 |
| C42 | H47 | 1.092061 |
| C43 | H48 | 1.093482 |
| C43 | C44 | 1.394064 |
| C44 | C45 | 1.394984 |
| C44 | H49 | 1.092159 |
| C45 | H50 | 1.092420 |
| C45 | C46 | 1.396463 |
| C46 | H51 | 1.092345 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.02714484 | Eh |
| Nuclear Repulsion | 2775.76052038 | Eh |
| Electronic Energy | -3980.78766522 | Eh |
| One Electron Energy | -7144.37261253 | Eh |
| Two Electron Energy | 3163.58494732 | Eh |
| Potential Energy | -2338.26551326 | Eh |
| Kinetic Energy | 1133.23836842 | Eh |
| Virial Ratio | 2.06334835 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.85910 | 12.85214 | -0.00696 |
| y | 36.63786 | -35.05390 | 1.58396 |
| z | -105.77729 | 104.77596 | -1.00133 |
| μ [Debye] | 4.76317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.02714484 | Eh |
| Dispersion correction | -0.07359758 | Eh |
| Final Single Point Energy | -1205.15883702 | Eh |
| Nuclear Repulsion | 2775.76052038 | Eh |
| Zero point vibrational energy | 0.42145783 | Eh |
| Total enthalpy | -1204.71099021 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04052552 | Eh |
| Rotational entropy | 0.01668606 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07821148 | Eh |
| Final Gibbs free energy | -1204.7892017 | Eh |
Report data
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