GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-nebts_reopt_pbe0_vv10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472880 |
| 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 | 1.094865 |
| C1 | C2 | 1.394192 |
| C1 | C6 | 1.401547 |
| C2 | C3 | 1.411058 |
| C2 | C23 | 1.492359 |
| C3 | C4 | 1.414077 |
| C3 | N21 | 1.374370 |
| C4 | C5 | 1.401472 |
| C4 | C7 | 1.441798 |
| C5 | H15 | 1.093910 |
| C5 | C6 | 1.389339 |
| C6 | H16 | 1.092845 |
| C7 | H17 | 1.095974 |
| C7 | C8 | 1.426176 |
| C8 | C13 | 1.409046 |
| C8 | C9 | 1.420615 |
| C9 | C10 | 1.421779 |
| C9 | N21 | 1.366491 |
| C10 | C26 | 1.493851 |
| C10 | C11 | 1.383907 |
| C11 | C12 | 1.410956 |
| C11 | H18 | 1.094921 |
| C12 | H19 | 1.092873 |
| C12 | C13 | 1.381331 |
| C13 | H20 | 1.093798 |
| N21 | Ru22 | 2.185841 |
| Ru22 | C47 | 1.821709 |
| Ru22 | P30 | 2.233477 |
| Ru22 | H50 | 1.614734 |
| Ru22 | P29 | 2.385718 |
| Ru22 | H49 | 1.926781 |
| C23 | P29 | 1.869407 |
| C23 | H24 | 1.103445 |
| C23 | H25 | 1.102511 |
| C26 | H28 | 1.102456 |
| C26 | P30 | 1.867936 |
| C26 | H27 | 1.103128 |
| P29 | C39 | 1.833591 |
| P29 | C43 | 1.835192 |
| P30 | C35 | 1.833962 |
| P30 | C31 | 1.825664 |
| C31 | H33 | 1.101832 |
| C31 | H32 | 1.100873 |
| C31 | H34 | 1.100485 |
| C35 | H37 | 1.100637 |
| C35 | H36 | 1.102502 |
| C35 | H38 | 1.100415 |
| C39 | H41 | 1.101239 |
| C39 | H42 | 1.100494 |
| C39 | H40 | 1.102877 |
| C43 | H46 | 1.099641 |
| C43 | H45 | 1.102085 |
| C43 | H44 | 1.101157 |
| C47 | O48 | 1.159485 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.03481422 | Eh |
| Nuclear Repulsion | 2944.09774972 | Eh |
| Electronic Energy | -4626.13256394 | Eh |
| One Electron Energy | -8197.58395892 | Eh |
| Two Electron Energy | 3571.45139498 | Eh |
| Potential Energy | -3291.89397924 | Eh |
| Kinetic Energy | 1609.85916502 | Eh |
| Virial Ratio | 2.04483352 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.64244 | 20.84749 | 0.20504 |
| y | 33.71800 | -34.62562 | -0.90762 |
| z | -51.10855 | 49.83223 | -1.27632 |
| μ [Debye] | 4.01477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.03481422 | Eh |
| Final Single Point Energy | -1682.03724012 | Eh |
| Nuclear Repulsion | 2944.09774972 | Eh |
| Zero point vibrational energy | 0.39536654 | Eh |
| Total enthalpy | -1681.61348123 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03837363 | Eh |
| Rotational entropy | 0.01668783 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07608922 | Eh |
| Final Gibbs free energy | -1681.69054629 | Eh |
Report data
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