GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-refts_reopt_pbe0_vv10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472879 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.094867 |
| C1 | C2 | 1.394189 |
| C1 | C6 | 1.401548 |
| C2 | C3 | 1.411056 |
| C2 | C23 | 1.492354 |
| C3 | C4 | 1.414077 |
| C3 | N21 | 1.374371 |
| C4 | C5 | 1.401475 |
| C4 | C7 | 1.441793 |
| C5 | H15 | 1.093909 |
| C5 | C6 | 1.389338 |
| C6 | H16 | 1.092845 |
| C7 | H17 | 1.095974 |
| C7 | C8 | 1.426176 |
| C8 | C13 | 1.409046 |
| C8 | C9 | 1.420613 |
| C9 | C10 | 1.421773 |
| C9 | N21 | 1.366488 |
| C10 | C26 | 1.493845 |
| C10 | C11 | 1.383907 |
| C11 | C12 | 1.410954 |
| C11 | H18 | 1.094921 |
| C12 | H19 | 1.092873 |
| C12 | C13 | 1.381333 |
| C13 | H20 | 1.093797 |
| N21 | Ru22 | 2.185834 |
| Ru22 | C47 | 1.821711 |
| Ru22 | P30 | 2.233490 |
| Ru22 | H50 | 1.614739 |
| Ru22 | P29 | 2.385724 |
| Ru22 | H49 | 1.926858 |
| C23 | P29 | 1.869397 |
| C23 | H24 | 1.103446 |
| C23 | H25 | 1.102511 |
| C26 | H28 | 1.102455 |
| C26 | P30 | 1.867933 |
| C26 | H27 | 1.103126 |
| P29 | C39 | 1.833592 |
| P29 | C43 | 1.835196 |
| P30 | C35 | 1.833966 |
| P30 | C31 | 1.825660 |
| C31 | H33 | 1.101832 |
| C31 | H32 | 1.100873 |
| C31 | H34 | 1.100486 |
| C35 | H37 | 1.100635 |
| C35 | H36 | 1.102503 |
| C35 | H38 | 1.100416 |
| C39 | H41 | 1.101239 |
| C39 | H42 | 1.100494 |
| C39 | H40 | 1.102876 |
| C43 | H46 | 1.099640 |
| C43 | H45 | 1.102087 |
| C43 | H44 | 1.101157 |
| C47 | O48 | 1.159483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.03711294 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Electronic Energy | -4634.57235502 | Eh |
| One Electron Energy | -8214.53100285 | Eh |
| Two Electron Energy | 3579.95864783 | Eh |
| Potential Energy | -3291.95421622 | Eh |
| Kinetic Energy | 1609.91710328 | Eh |
| Virial Ratio | 2.04479734 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.53049 | 20.73654 | 0.20605 |
| y | 33.74952 | -34.65732 | -0.90779 |
| z | -51.14250 | 49.86582 | -1.27669 |
| μ [Debye] | 4.01610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.03711294 | Eh |
| Final Single Point Energy | -1682.03724109 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Zero point vibrational energy | 0.39536474 | Eh |
| Total enthalpy | -1681.61555358 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03837584 | Eh |
| Rotational entropy | 0.01668785 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07609144 | Eh |
| Final Gibbs free energy | -1681.6924049 | Eh |
Report data
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