GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-10-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472757 |
| 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 | 1.093803 |
| C1 | C2 | 1.391739 |
| C1 | C6 | 1.403726 |
| C2 | C3 | 1.414505 |
| C2 | C23 | 1.492810 |
| C3 | C4 | 1.416376 |
| C3 | N21 | 1.369905 |
| C4 | C5 | 1.403824 |
| C4 | C7 | 1.436021 |
| C5 | H15 | 1.092966 |
| C5 | C6 | 1.386668 |
| C6 | H16 | 1.092055 |
| C7 | H17 | 1.094595 |
| C7 | C8 | 1.422854 |
| C8 | C13 | 1.410599 |
| C8 | C9 | 1.421352 |
| C9 | C10 | 1.423642 |
| C9 | N21 | 1.364156 |
| C10 | C26 | 1.494426 |
| C10 | C11 | 1.382642 |
| C11 | C12 | 1.411966 |
| C11 | H18 | 1.093795 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.379886 |
| C13 | H20 | 1.092812 |
| N21 | Ru22 | 2.282399 |
| Ru22 | C47 | 1.812771 |
| Ru22 | P30 | 2.231809 |
| Ru22 | H50 | 1.621954 |
| Ru22 | P29 | 2.388382 |
| C23 | P29 | 1.870634 |
| C23 | H24 | 1.101620 |
| C23 | H25 | 1.101096 |
| C26 | H28 | 1.100996 |
| C26 | P30 | 1.869301 |
| C26 | H27 | 1.101244 |
| P29 | C39 | 1.833589 |
| P29 | C43 | 1.835194 |
| P30 | C35 | 1.833935 |
| P30 | C31 | 1.826384 |
| C31 | H33 | 1.100633 |
| C31 | H32 | 1.099673 |
| C31 | H34 | 1.099066 |
| C35 | H37 | 1.099404 |
| C35 | H36 | 1.101271 |
| C35 | H38 | 1.099087 |
| C39 | H41 | 1.100015 |
| C39 | H42 | 1.099000 |
| C39 | H40 | 1.101622 |
| C43 | H46 | 1.098280 |
| C43 | H45 | 1.100963 |
| C43 | H44 | 1.099969 |
| C47 | O48 | 1.160345 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.62383949 | Eh |
| Nuclear Repulsion | 2910.29665993 | Eh |
| Electronic Energy | -4592.92049942 | Eh |
| One Electron Energy | -8129.82241091 | Eh |
| Two Electron Energy | 3536.90191149 | Eh |
| Potential Energy | -3292.73225037 | Eh |
| Kinetic Energy | 1610.10841088 | Eh |
| Virial Ratio | 2.04503761 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.93879 | 22.09380 | 0.15502 |
| y | 36.27017 | -37.12655 | -0.85638 |
| z | -53.41891 | 52.04709 | -1.37182 |
| μ [Debye] | 4.12941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.62383949 | Eh |
| Dispersion correction | -0.08736034 | Eh |
| Final Single Point Energy | -1682.73159884 | Eh |
| Nuclear Repulsion | 2910.29665993 | Eh |
| Zero point vibrational energy | 0.39560308 | Eh |
| Total enthalpy | -1682.28699637 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03924705 | Eh |
| Rotational entropy | 0.01676594 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07704073 | Eh |
| Final Gibbs free energy | -1682.3640371 | Eh |
Report data
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