GENERAL INFO
| Title: | /case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh_reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472862 |
| 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 | 2.219260 |
| Ru1 | C4 | 2.128808 |
| Ru1 | O14 | 2.062197 |
| Ru1 | C2 | 2.257447 |
| Ru1 | C23 | 2.127561 |
| Ru1 | C6 | 2.173037 |
| Ru1 | C5 | 2.145024 |
| Ru1 | C7 | 2.182339 |
| C2 | H8 | 1.091594 |
| C2 | C6 | 1.426712 |
| C2 | C3 | 1.400133 |
| C3 | C4 | 1.429724 |
| C3 | H9 | 1.092474 |
| C4 | H10 | 1.091668 |
| C4 | C5 | 1.419012 |
| C5 | H11 | 1.091985 |
| C5 | C7 | 1.418104 |
| C6 | C7 | 1.414173 |
| C6 | H12 | 1.092861 |
| C7 | H13 | 1.090948 |
| O14 | C15 | 1.252628 |
| C15 | N16 | 1.334112 |
| C15 | C29 | 1.491145 |
| N16 | H18 | 1.014856 |
| N16 | C17 | 1.405066 |
| C17 | C19 | 1.398611 |
| C17 | C23 | 1.416497 |
| C19 | H25 | 1.093498 |
| C19 | C20 | 1.388877 |
| C20 | C21 | 1.396765 |
| C20 | H26 | 1.092376 |
| C21 | H27 | 1.091852 |
| C21 | C22 | 1.387828 |
| C22 | C23 | 1.415627 |
| C22 | H28 | 1.093147 |
| H24 | O33 | 1.167404 |
| C29 | H32 | 1.099104 |
| C29 | H31 | 1.096878 |
| C29 | H30 | 1.101130 |
| O33 | C34 | 1.287564 |
| C34 | C35 | 1.481616 |
| C34 | N39 | 1.311047 |
| C35 | H37 | 1.100279 |
| C35 | H36 | 1.101137 |
| C35 | H38 | 1.096563 |
| N39 | H41 | 1.018789 |
| N39 | C40 | 1.431246 |
| C40 | C43 | 1.395673 |
| C40 | C42 | 1.396268 |
| C42 | H47 | 1.091900 |
| C42 | C46 | 1.391850 |
| C43 | H48 | 1.093163 |
| C43 | C44 | 1.392836 |
| C44 | H49 | 1.092347 |
| C44 | C45 | 1.395116 |
| C45 | H50 | 1.092177 |
| C45 | C46 | 1.394971 |
| C46 | H51 | 1.091638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1205.07499957 | Eh |
| Nuclear Repulsion | 2868.17116732 | Eh |
| Electronic Energy | -4073.24616690 | Eh |
| One Electron Energy | -7329.34107186 | Eh |
| Two Electron Energy | 3256.09490497 | Eh |
| Potential Energy | -2338.14719797 | Eh |
| Kinetic Energy | 1133.07219840 | Eh |
| Virial Ratio | 2.06354653 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.42137 | 25.52821 | -0.89315 |
| y | 35.41081 | -34.09586 | 1.31495 |
| z | -106.34266 | 106.31542 | -0.02725 |
| μ [Debye] | 4.04104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1205.07499957 | Eh |
| Dispersion correction | -0.07408453 | Eh |
| Final Single Point Energy | -1205.15145168 | Eh |
| Nuclear Repulsion | 2868.17116732 | Eh |
| Zero point vibrational energy | 0.41636961 | Eh |
| Total enthalpy | -1204.70740069 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03931498 | Eh |
| Rotational entropy | 0.01666635 | Eh |
| Translational entropy | 0.0209999 | Eh |
| Final entropy | 0.07698123 | Eh |
| Final Gibbs free energy | -1204.78330929 | Eh |
Report data
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