GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-nebts-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472876 |
| 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 | 1.391767 |
| C1 | C6 | 1.403700 |
| C2 | C3 | 1.414457 |
| C2 | C23 | 1.492799 |
| C3 | C4 | 1.416368 |
| C3 | N21 | 1.369980 |
| C4 | C5 | 1.403812 |
| C4 | C7 | 1.436035 |
| C5 | H15 | 1.092969 |
| C5 | C6 | 1.386687 |
| C6 | H16 | 1.092056 |
| C7 | H17 | 1.094597 |
| C7 | C8 | 1.422879 |
| C8 | C13 | 1.410600 |
| C8 | C9 | 1.421309 |
| C9 | C10 | 1.423569 |
| C9 | N21 | 1.364227 |
| C10 | C26 | 1.494417 |
| C10 | C11 | 1.382682 |
| C11 | C12 | 1.411934 |
| C11 | H18 | 1.093793 |
| C12 | H19 | 1.092108 |
| C12 | C13 | 1.379908 |
| C13 | H20 | 1.092814 |
| N21 | Ru22 | 2.281476 |
| Ru22 | C47 | 1.812995 |
| Ru22 | P30 | 2.231566 |
| Ru22 | H50 | 1.621999 |
| Ru22 | P29 | 2.388160 |
| C23 | P29 | 1.870567 |
| C23 | H24 | 1.101626 |
| C23 | H25 | 1.101095 |
| C26 | H28 | 1.100995 |
| C26 | P30 | 1.869242 |
| C26 | H27 | 1.101249 |
| P29 | C39 | 1.833602 |
| P29 | C43 | 1.835202 |
| P30 | C35 | 1.833963 |
| P30 | C31 | 1.826382 |
| C31 | H33 | 1.100631 |
| C31 | H32 | 1.099673 |
| C31 | H34 | 1.099067 |
| C35 | H37 | 1.099397 |
| C35 | H36 | 1.101272 |
| C35 | H38 | 1.099090 |
| C39 | H41 | 1.100010 |
| C39 | H42 | 1.099011 |
| C39 | H40 | 1.101622 |
| C43 | H46 | 1.098288 |
| C43 | H45 | 1.100958 |
| C43 | H44 | 1.099962 |
| C47 | O48 | 1.160361 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64423221 | Eh |
| Nuclear Repulsion | 2944.09774972 | Eh |
| Electronic Energy | -4626.74198193 | Eh |
| One Electron Energy | -8197.80145285 | Eh |
| Two Electron Energy | 3571.05947091 | Eh |
| Potential Energy | -3292.71568032 | Eh |
| Kinetic Energy | 1610.07144811 | Eh |
| Virial Ratio | 2.04507426 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.95917 | 22.11500 | 0.15583 |
| y | 36.26823 | -37.12420 | -0.85597 |
| z | -53.42745 | 52.05511 | -1.37235 |
| μ [Debye] | 4.13018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64423221 | Eh |
| Dispersion correction | -0.08736442 | Eh |
| Final Single Point Energy | -1682.73159663 | Eh |
| Nuclear Repulsion | 2944.09774972 | Eh |
| Zero point vibrational energy | 0.40149432 | Eh |
| Total enthalpy | -1682.3042369 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03785582 | Eh |
| Rotational entropy | 0.01670364 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07558721 | Eh |
| Final Gibbs free energy | -1682.37982411 | Eh |
Report data
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