GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-10-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472625 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093803 |
| C1 | C2 | 1.391741 |
| C1 | C6 | 1.403726 |
| C2 | C3 | 1.414493 |
| C2 | C23 | 1.492799 |
| C3 | C4 | 1.416376 |
| C3 | N21 | 1.369911 |
| C4 | C5 | 1.403820 |
| C4 | C7 | 1.436011 |
| C5 | H15 | 1.092966 |
| C5 | C6 | 1.386670 |
| C6 | H16 | 1.092056 |
| C7 | H17 | 1.094594 |
| C7 | C8 | 1.422864 |
| C8 | C13 | 1.410600 |
| C8 | C9 | 1.421345 |
| C9 | C10 | 1.423636 |
| C9 | N21 | 1.364154 |
| C10 | C26 | 1.494432 |
| C10 | C11 | 1.382648 |
| C11 | C12 | 1.411970 |
| C11 | H18 | 1.093797 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.379890 |
| C13 | H20 | 1.092812 |
| N21 | Ru22 | 2.282375 |
| Ru22 | C47 | 1.812783 |
| Ru22 | P30 | 2.231821 |
| Ru22 | H50 | 1.621958 |
| Ru22 | P29 | 2.388417 |
| C23 | P29 | 1.870623 |
| C23 | H24 | 1.101621 |
| C23 | H25 | 1.101097 |
| C26 | H28 | 1.100997 |
| C26 | P30 | 1.869309 |
| C26 | H27 | 1.101243 |
| P29 | C39 | 1.833594 |
| P29 | C43 | 1.835208 |
| P30 | C35 | 1.833943 |
| P30 | C31 | 1.826391 |
| C31 | H33 | 1.100633 |
| C31 | H32 | 1.099672 |
| C31 | H34 | 1.099065 |
| C35 | H37 | 1.099402 |
| C35 | H36 | 1.101270 |
| C35 | H38 | 1.099083 |
| C39 | H41 | 1.100014 |
| C39 | H42 | 1.099004 |
| C39 | H40 | 1.101621 |
| C43 | H46 | 1.098273 |
| C43 | H45 | 1.100964 |
| C43 | H44 | 1.099967 |
| C47 | O48 | 1.160342 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64273048 | Eh |
| Nuclear Repulsion | 2931.96031503 | Eh |
| Electronic Energy | -4614.60304551 | Eh |
| One Electron Energy | -8173.50348251 | Eh |
| Two Electron Energy | 3558.90043700 | Eh |
| Potential Energy | -3292.72395584 | Eh |
| Kinetic Energy | 1610.08122537 | Eh |
| Virial Ratio | 2.04506698 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.00955 | 22.16543 | 0.15589 |
| y | 36.25162 | -37.10745 | -0.85583 |
| z | -53.40193 | 52.02989 | -1.37204 |
| μ [Debye] | 4.12933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64273048 | Eh |
| Dispersion correction | -0.08736095 | Eh |
| Final Single Point Energy | -1682.73159855 | Eh |
| Nuclear Repulsion | 2931.96031503 | Eh |
| Zero point vibrational energy | 0.4002904 | Eh |
| Total enthalpy | -1682.30293417 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03816671 | Eh |
| Rotational entropy | 0.01672519 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07591965 | Eh |
| Final Gibbs free energy | -1682.37885382 | Eh |
Report data
This HTML file
