GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-10-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492578 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093802 |
| C1 | C2 | 1.391739 |
| C1 | C6 | 1.403735 |
| C2 | C3 | 1.414501 |
| C2 | C23 | 1.492827 |
| C3 | C4 | 1.416376 |
| C3 | N21 | 1.369878 |
| C4 | C5 | 1.403823 |
| C4 | C7 | 1.436034 |
| C5 | H15 | 1.092966 |
| C5 | C6 | 1.386674 |
| C6 | H16 | 1.092056 |
| C7 | H17 | 1.094594 |
| C7 | C8 | 1.422889 |
| C8 | C13 | 1.410596 |
| C8 | C9 | 1.421329 |
| C9 | C10 | 1.423626 |
| C9 | N21 | 1.364122 |
| C10 | C26 | 1.494448 |
| C10 | C11 | 1.382642 |
| C11 | C12 | 1.411981 |
| C11 | H18 | 1.093795 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.379900 |
| C13 | H20 | 1.092811 |
| N21 | Ru22 | 2.282285 |
| Ru22 | C47 | 1.812785 |
| Ru22 | P30 | 2.231800 |
| Ru22 | H50 | 1.621975 |
| Ru22 | P29 | 2.388360 |
| C23 | P29 | 1.870639 |
| C23 | H24 | 1.101622 |
| C23 | H25 | 1.101097 |
| C26 | H28 | 1.100995 |
| C26 | P30 | 1.869306 |
| C26 | H27 | 1.101243 |
| P29 | C39 | 1.833585 |
| P29 | C43 | 1.835186 |
| P30 | C35 | 1.833937 |
| P30 | C31 | 1.826387 |
| C31 | H33 | 1.100634 |
| C31 | H32 | 1.099675 |
| C31 | H34 | 1.099061 |
| C35 | H37 | 1.099404 |
| C35 | H36 | 1.101270 |
| C35 | H38 | 1.099091 |
| C39 | H41 | 1.100015 |
| C39 | H42 | 1.098997 |
| C39 | H40 | 1.101621 |
| C43 | H46 | 1.098277 |
| C43 | H45 | 1.100964 |
| C43 | H44 | 1.099969 |
| C47 | O48 | 1.160340 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.63937843 | Eh |
| Nuclear Repulsion | 2929.77038391 | Eh |
| Electronic Energy | -4612.40976234 | Eh |
| One Electron Energy | -8169.05595477 | Eh |
| Two Electron Energy | 3556.64619243 | Eh |
| Potential Energy | -3292.75973915 | Eh |
| Kinetic Energy | 1610.12036072 | Eh |
| Virial Ratio | 2.04503950 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.98478 | 22.14100 | 0.15622 |
| y | 36.23239 | -37.08916 | -0.85677 |
| z | -53.41840 | 52.04700 | -1.37140 |
| μ [Debye] | 4.12929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.63937843 | Eh |
| Dispersion correction | -0.08736287 | Eh |
| Final Single Point Energy | -1682.73159859 | Eh |
| Nuclear Repulsion | 2929.77038391 | Eh |
| Zero point vibrational energy | 0.39762534 | Eh |
| Total enthalpy | -1682.30216648 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03824637 | Eh |
| Rotational entropy | 0.01673321 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07600734 | Eh |
| Final Gibbs free energy | -1682.37817382 | Eh |
Report data
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