GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-10-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472697 |
| 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 | 1.093803 |
| C1 | C2 | 1.391740 |
| C1 | C6 | 1.403717 |
| C2 | C3 | 1.414500 |
| C2 | C23 | 1.492804 |
| C3 | C4 | 1.416361 |
| C3 | N21 | 1.369905 |
| C4 | C5 | 1.403822 |
| C4 | C7 | 1.436020 |
| C5 | H15 | 1.092976 |
| C5 | C6 | 1.386673 |
| C6 | H16 | 1.092053 |
| C7 | H17 | 1.094570 |
| C7 | C8 | 1.422864 |
| C8 | C13 | 1.410604 |
| C8 | C9 | 1.421351 |
| C9 | C10 | 1.423632 |
| C9 | N21 | 1.364137 |
| C10 | C26 | 1.494422 |
| C10 | C11 | 1.382664 |
| C11 | C12 | 1.411972 |
| C11 | H18 | 1.093802 |
| C12 | H19 | 1.092110 |
| C12 | C13 | 1.379891 |
| C13 | H20 | 1.092827 |
| N21 | Ru22 | 2.282422 |
| Ru22 | C47 | 1.812777 |
| Ru22 | P30 | 2.231794 |
| Ru22 | H50 | 1.621990 |
| Ru22 | P29 | 2.388380 |
| C23 | P29 | 1.870627 |
| C23 | H24 | 1.101616 |
| C23 | H25 | 1.101091 |
| C26 | H28 | 1.100992 |
| C26 | P30 | 1.869299 |
| C26 | H27 | 1.101241 |
| P29 | C39 | 1.833581 |
| P29 | C43 | 1.835191 |
| P30 | C35 | 1.833950 |
| P30 | C31 | 1.826382 |
| C31 | H33 | 1.100626 |
| C31 | H32 | 1.099668 |
| C31 | H34 | 1.099058 |
| C35 | H37 | 1.099409 |
| C35 | H36 | 1.101279 |
| C35 | H38 | 1.099089 |
| C39 | H41 | 1.100024 |
| C39 | H42 | 1.099004 |
| C39 | H40 | 1.101628 |
| C43 | H46 | 1.098271 |
| C43 | H45 | 1.100970 |
| C43 | H44 | 1.099952 |
| C47 | O48 | 1.160341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64424000 | Eh |
| Nuclear Repulsion | 2944.10507940 | Eh |
| Electronic Energy | -4626.74931940 | Eh |
| One Electron Energy | -8197.81717763 | Eh |
| Two Electron Energy | 3571.06785823 | Eh |
| Potential Energy | -3292.71590002 | Eh |
| Kinetic Energy | 1610.07166002 | Eh |
| Virial Ratio | 2.04507413 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.87835 | 22.03838 | 0.16003 |
| y | 36.32567 | -37.17929 | -0.85362 |
| z | -53.41150 | 52.03845 | -1.37305 |
| μ [Debye] | 4.12956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64424 | Eh |
| Dispersion correction | -0.0873605 | Eh |
| Final Single Point Energy | -1682.7316005 | Eh |
| Nuclear Repulsion | 2944.1050794 | Eh |
| Zero point vibrational energy | 0.40152347 | Eh |
| Total enthalpy | -1682.30420981 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03785971 | Eh |
| Rotational entropy | 0.01670354 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07559101 | Eh |
| Final Gibbs free energy | -1682.37980082 | Eh |
Report data
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