GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-10-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492517 |
| 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 | 1.093803 |
| C1 | C2 | 1.391730 |
| C1 | C6 | 1.403676 |
| C2 | C3 | 1.414562 |
| C2 | C23 | 1.492757 |
| C3 | C4 | 1.416368 |
| C3 | N21 | 1.369969 |
| C4 | C5 | 1.403827 |
| C4 | C7 | 1.436034 |
| C5 | H15 | 1.092967 |
| C5 | C6 | 1.386647 |
| C6 | H16 | 1.092055 |
| C7 | H17 | 1.094597 |
| C7 | C8 | 1.422856 |
| C8 | C13 | 1.410585 |
| C8 | C9 | 1.421359 |
| C9 | C10 | 1.423633 |
| C9 | N21 | 1.364212 |
| C10 | C26 | 1.494421 |
| C10 | C11 | 1.382650 |
| C11 | C12 | 1.411986 |
| C11 | H18 | 1.093796 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.379894 |
| C13 | H20 | 1.092812 |
| N21 | Ru22 | 2.282392 |
| Ru22 | C47 | 1.812763 |
| Ru22 | P30 | 2.231754 |
| Ru22 | H50 | 1.621831 |
| Ru22 | P29 | 2.388347 |
| C23 | P29 | 1.870683 |
| C23 | H24 | 1.101625 |
| C23 | H25 | 1.101097 |
| C26 | H28 | 1.100995 |
| C26 | P30 | 1.869285 |
| C26 | H27 | 1.101241 |
| P29 | C39 | 1.833594 |
| P29 | C43 | 1.835215 |
| P30 | C35 | 1.833918 |
| P30 | C31 | 1.826380 |
| C31 | H33 | 1.100634 |
| C31 | H32 | 1.099671 |
| C31 | H34 | 1.099067 |
| C35 | H37 | 1.099408 |
| C35 | H36 | 1.101272 |
| C35 | H38 | 1.099075 |
| C39 | H41 | 1.100023 |
| C39 | H42 | 1.098985 |
| C39 | H40 | 1.101620 |
| C43 | H46 | 1.098292 |
| C43 | H45 | 1.100964 |
| C43 | H44 | 1.099966 |
| C47 | O48 | 1.160346 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.63238076 | Eh |
| Nuclear Repulsion | 2919.37265641 | Eh |
| Electronic Energy | -4602.00503717 | Eh |
| One Electron Energy | -8148.13225991 | Eh |
| Two Electron Energy | 3546.12722274 | Eh |
| Potential Energy | -3292.72275745 | Eh |
| Kinetic Energy | 1610.09037669 | Eh |
| Virial Ratio | 2.04505462 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.91312 | 22.07016 | 0.15704 |
| y | 36.27147 | -37.12694 | -0.85546 |
| z | -53.43333 | 52.06136 | -1.37197 |
| μ [Debye] | 4.12898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.63238076 | Eh |
| Dispersion correction | -0.08736068 | Eh |
| Final Single Point Energy | -1682.73159963 | Eh |
| Nuclear Repulsion | 2919.37265641 | Eh |
| Zero point vibrational energy | 0.39587591 | Eh |
| Total enthalpy | -1682.29605611 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03894268 | Eh |
| Rotational entropy | 0.01675162 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07672205 | Eh |
| Final Gibbs free energy | -1682.37277816 | Eh |
Report data
This HTML file
