GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-10-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472565 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.093804 |
| C1 | C2 | 1.391729 |
| C1 | C6 | 1.403736 |
| C2 | C3 | 1.414525 |
| C2 | C23 | 1.492817 |
| C3 | C4 | 1.416381 |
| C3 | N21 | 1.369902 |
| C4 | C5 | 1.403829 |
| C4 | C7 | 1.436005 |
| C5 | H15 | 1.092967 |
| C5 | C6 | 1.386663 |
| C6 | H16 | 1.092055 |
| C7 | H17 | 1.094597 |
| C7 | C8 | 1.422861 |
| C8 | C13 | 1.410585 |
| C8 | C9 | 1.421358 |
| C9 | C10 | 1.423644 |
| C9 | N21 | 1.364162 |
| C10 | C26 | 1.494415 |
| C10 | C11 | 1.382636 |
| C11 | C12 | 1.411971 |
| C11 | H18 | 1.093796 |
| C12 | H19 | 1.092107 |
| C12 | C13 | 1.379892 |
| C13 | H20 | 1.092814 |
| N21 | Ru22 | 2.283060 |
| Ru22 | C47 | 1.812682 |
| Ru22 | P30 | 2.231843 |
| Ru22 | H50 | 1.621972 |
| Ru22 | P29 | 2.388510 |
| C23 | P29 | 1.870618 |
| C23 | H24 | 1.101613 |
| C23 | H25 | 1.101094 |
| C26 | H28 | 1.100994 |
| C26 | P30 | 1.869268 |
| C26 | H27 | 1.101239 |
| P29 | C39 | 1.833584 |
| P29 | C43 | 1.835194 |
| P30 | C35 | 1.833919 |
| P30 | C31 | 1.826380 |
| C31 | H33 | 1.100632 |
| C31 | H32 | 1.099673 |
| C31 | H34 | 1.099064 |
| C35 | H37 | 1.099405 |
| C35 | H36 | 1.101269 |
| C35 | H38 | 1.099087 |
| C39 | H41 | 1.100015 |
| C39 | H42 | 1.098999 |
| C39 | H40 | 1.101623 |
| C43 | H46 | 1.098276 |
| C43 | H45 | 1.100962 |
| C43 | H44 | 1.099972 |
| C47 | O48 | 1.160367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64422651 | Eh |
| Nuclear Repulsion | 2944.24892433 | Eh |
| Electronic Energy | -4626.89315085 | Eh |
| One Electron Energy | -8198.10367734 | Eh |
| Two Electron Energy | 3571.21052649 | Eh |
| Potential Energy | -3292.71589450 | Eh |
| Kinetic Energy | 1610.07166798 | Eh |
| Virial Ratio | 2.04507412 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.10380 | 22.25576 | 0.15196 |
| y | 36.22542 | -37.08130 | -0.85588 |
| z | -53.39786 | 52.02623 | -1.37163 |
| μ [Debye] | 4.12758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64422651 | Eh |
| Dispersion correction | -0.0873706 | Eh |
| Final Single Point Energy | -1682.73159711 | Eh |
| Nuclear Repulsion | 2944.24892433 | Eh |
| Zero point vibrational energy | 0.4015267 | Eh |
| Total enthalpy | -1682.30420403 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03785761 | Eh |
| Rotational entropy | 0.01670336 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07558873 | Eh |
| Final Gibbs free energy | -1682.37979276 | Eh |
Report data
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