GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-10-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472805 |
| 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 | 1.093804 |
| C1 | C2 | 1.391743 |
| C1 | C6 | 1.403743 |
| C2 | C3 | 1.414497 |
| C2 | C23 | 1.492825 |
| C3 | C4 | 1.416408 |
| C3 | N21 | 1.369889 |
| C4 | C5 | 1.403821 |
| C4 | C7 | 1.436034 |
| C5 | H15 | 1.092964 |
| C5 | C6 | 1.386673 |
| C6 | H16 | 1.092058 |
| C7 | H17 | 1.094641 |
| C7 | C8 | 1.422896 |
| C8 | C13 | 1.410604 |
| C8 | C9 | 1.421319 |
| C9 | C10 | 1.423627 |
| C9 | N21 | 1.364140 |
| C10 | C26 | 1.494423 |
| C10 | C11 | 1.382614 |
| C11 | C12 | 1.411987 |
| C11 | H18 | 1.093786 |
| C12 | H19 | 1.092153 |
| C12 | C13 | 1.379895 |
| C13 | H20 | 1.092812 |
| N21 | Ru22 | 2.282421 |
| Ru22 | C47 | 1.812783 |
| Ru22 | P30 | 2.231810 |
| Ru22 | H50 | 1.622001 |
| Ru22 | P29 | 2.388383 |
| C23 | P29 | 1.870654 |
| C23 | H24 | 1.101633 |
| C23 | H25 | 1.101096 |
| C26 | H28 | 1.101004 |
| C26 | P30 | 1.869301 |
| C26 | H27 | 1.101249 |
| P29 | C39 | 1.833579 |
| P29 | C43 | 1.835186 |
| P30 | C35 | 1.833934 |
| P30 | C31 | 1.826389 |
| C31 | H33 | 1.100650 |
| C31 | H32 | 1.099683 |
| C31 | H34 | 1.099079 |
| C35 | H37 | 1.099389 |
| C35 | H36 | 1.101251 |
| C35 | H38 | 1.099082 |
| C39 | H41 | 1.099994 |
| C39 | H42 | 1.098983 |
| C39 | H40 | 1.101617 |
| C43 | H46 | 1.098290 |
| C43 | H45 | 1.100954 |
| C43 | H44 | 1.100006 |
| C47 | O48 | 1.160358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.59731965 | Eh |
| Nuclear Repulsion | 2895.70355903 | Eh |
| Electronic Energy | -4578.30087868 | Eh |
| One Electron Energy | -8100.25382753 | Eh |
| Two Electron Energy | 3521.95294885 | Eh |
| Potential Energy | -3292.53009285 | Eh |
| Kinetic Energy | 1609.93277320 | Eh |
| Virial Ratio | 2.04513514 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.87835 | 22.03838 | 0.16003 |
| y | 36.32567 | -37.17928 | -0.85361 |
| z | -53.41150 | 52.03842 | -1.37307 |
| μ [Debye] | 4.12961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.59731965 | Eh |
| Dispersion correction | -0.0873605 | Eh |
| Final Single Point Energy | -1682.73160047 | Eh |
| Nuclear Repulsion | 2895.70355903 | Eh |
| Zero point vibrational energy | 0.39372573 | Eh |
| Total enthalpy | -1682.26103458 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03983513 | Eh |
| Rotational entropy | 0.01678543 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07764832 | Eh |
| Final Gibbs free energy | -1682.3386829 | Eh |
Report data
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