GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/I_EIP_TS_H Ru-CH_ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472866 |
| 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 | C3 | 2.260345 |
| Ru1 | C7 | 2.144902 |
| Ru1 | C6 | 2.167026 |
| Ru1 | C23 | 2.166329 |
| Ru1 | O33 | 2.257018 |
| Ru1 | C2 | 2.163725 |
| Ru1 | O14 | 2.073583 |
| Ru1 | C4 | 2.222596 |
| Ru1 | C5 | 2.139742 |
| C2 | C3 | 1.422960 |
| C2 | H8 | 1.101968 |
| C2 | C6 | 1.413317 |
| C3 | H9 | 1.080619 |
| C3 | C4 | 1.382786 |
| C4 | C5 | 1.436203 |
| C4 | H10 | 1.100488 |
| C5 | H11 | 1.097058 |
| C5 | C7 | 1.417661 |
| C6 | H12 | 1.082551 |
| C6 | C7 | 1.405768 |
| C7 | H13 | 1.088533 |
| O14 | C15 | 1.251652 |
| C15 | N16 | 1.337427 |
| C15 | C29 | 1.489593 |
| N16 | C17 | 1.400692 |
| N16 | H18 | 1.007356 |
| C17 | C19 | 1.397204 |
| C17 | C23 | 1.414325 |
| C19 | C20 | 1.391641 |
| C19 | H25 | 1.091846 |
| C20 | H26 | 1.096805 |
| C20 | C21 | 1.402510 |
| C21 | C22 | 1.379991 |
| C21 | H27 | 1.087504 |
| C22 | H28 | 1.091698 |
| C22 | C23 | 1.419598 |
| C23 | H24 | 1.260786 |
| C29 | H31 | 1.100992 |
| C29 | H30 | 1.096258 |
| C29 | H32 | 1.104662 |
| O33 | C34 | 1.265119 |
| C34 | C35 | 1.487339 |
| C34 | N39 | 1.318337 |
| C35 | H36 | 1.103500 |
| C35 | H38 | 1.103430 |
| C35 | H37 | 1.100628 |
| N39 | H41 | 1.007624 |
| N39 | C40 | 1.431816 |
| C40 | C43 | 1.403544 |
| C40 | C42 | 1.394361 |
| C42 | C46 | 1.399900 |
| C42 | H47 | 1.091435 |
| C43 | H48 | 1.088232 |
| C43 | C44 | 1.400318 |
| C44 | H49 | 1.096043 |
| C44 | C45 | 1.394160 |
| C45 | H50 | 1.094367 |
| C45 | C46 | 1.401489 |
| C46 | H51 | 1.087179 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.06364686 | Eh |
| Nuclear Repulsion | 2812.67222209 | Eh |
| Electronic Energy | -4017.73586896 | Eh |
| One Electron Energy | -7218.55770220 | Eh |
| Two Electron Energy | 3200.82183324 | Eh |
| Potential Energy | -2338.19016940 | Eh |
| Kinetic Energy | 1133.12652253 | Eh |
| Virial Ratio | 2.06348552 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.83575 | 28.59345 | -1.24231 |
| y | 40.00045 | -40.03768 | -0.03723 |
| z | -101.03145 | 101.28139 | 0.24994 |
| μ [Debye] | 3.22235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.06364686 | Eh |
| Dispersion correction | -0.07301635 | Eh |
| Final Single Point Energy | -1205.15633871 | Eh |
| Nuclear Repulsion | 2812.67222209 | Eh |
| Zero point vibrational energy | 0.41787589 | Eh |
| Total enthalpy | -1204.69027564 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03628963 | Eh |
| Rotational entropy | 0.01679786 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07408738 | Eh |
| Final Gibbs free energy | -1204.76436303 | Eh |
Report data
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