GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-nebts_reopt_wb97x_d3bj |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472882 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.094881 |
| C1 | C2 | 1.388319 |
| C1 | C6 | 1.411240 |
| C2 | C3 | 1.420327 |
| C2 | C23 | 1.503435 |
| C3 | C4 | 1.412630 |
| C3 | N21 | 1.374022 |
| C4 | C5 | 1.409835 |
| C4 | C7 | 1.441841 |
| C5 | H15 | 1.094043 |
| C5 | C6 | 1.384879 |
| C6 | H16 | 1.093136 |
| C7 | H17 | 1.095332 |
| C7 | C8 | 1.425550 |
| C8 | C13 | 1.419375 |
| C8 | C9 | 1.417450 |
| C9 | C10 | 1.432156 |
| C9 | N21 | 1.366020 |
| C10 | C26 | 1.504994 |
| C10 | C11 | 1.377462 |
| C11 | C12 | 1.422193 |
| C11 | H18 | 1.094930 |
| C12 | C13 | 1.376308 |
| C12 | H19 | 1.093134 |
| C13 | H20 | 1.093900 |
| N21 | Ru22 | 2.299725 |
| Ru22 | C47 | 1.818155 |
| Ru22 | P30 | 2.228269 |
| Ru22 | H50 | 1.622670 |
| Ru22 | P29 | 2.369585 |
| C23 | P29 | 1.866083 |
| C23 | H24 | 1.101132 |
| C23 | H25 | 1.101325 |
| C26 | H28 | 1.101232 |
| C26 | P30 | 1.864994 |
| C26 | H27 | 1.100661 |
| P29 | C39 | 1.833220 |
| P29 | C43 | 1.835261 |
| P30 | C35 | 1.833262 |
| P30 | C31 | 1.826524 |
| C31 | H33 | 1.101009 |
| C31 | H32 | 1.100337 |
| C31 | H34 | 1.099412 |
| C35 | H36 | 1.101347 |
| C35 | H38 | 1.099829 |
| C35 | H37 | 1.100186 |
| C39 | H41 | 1.100781 |
| C39 | H42 | 1.099160 |
| C39 | H40 | 1.101978 |
| C43 | H46 | 1.098483 |
| C43 | H45 | 1.101232 |
| C43 | H44 | 1.100727 |
| C47 | O48 | 1.158288 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1684.32288509 | Eh |
| Nuclear Repulsion | 2944.09774972 | Eh |
| Electronic Energy | -4628.42063481 | Eh |
| One Electron Energy | -8197.08995516 | Eh |
| Two Electron Energy | 3568.66932034 | Eh |
| Potential Energy | -3294.40974298 | Eh |
| Kinetic Energy | 1610.08685789 | Eh |
| Virial Ratio | 2.04610685 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.34351 | 23.44337 | 0.09986 |
| y | 33.90803 | -34.74442 | -0.83638 |
| z | -53.03992 | 51.69804 | -1.34188 |
| μ [Debye] | 4.02708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1684.32288509 | Eh |
| Dispersion correction | -0.19686692 | Eh |
| Final Single Point Energy | -1684.51966228 | Eh |
| Nuclear Repulsion | 2944.09774972 | Eh |
| Zero point vibrational energy | 0.40533602 | Eh |
| Total enthalpy | -1684.08204192 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03706286 | Eh |
| Rotational entropy | 0.01669393 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07478455 | Eh |
| Final Gibbs free energy | -1684.1575769 | Eh |
Report data
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