GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-20-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492558 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096231 |
| C1 | C6 | 1.395271 |
| C1 | C2 | 1.412847 |
| C2 | Ir7 | 2.031909 |
| C2 | C3 | 1.411480 |
| C3 | H29 | 1.095678 |
| C3 | C4 | 1.395293 |
| C4 | C5 | 1.394501 |
| C4 | H28 | 1.094394 |
| C5 | C6 | 1.394856 |
| C5 | H27 | 1.092913 |
| C6 | H26 | 1.094414 |
| Ir7 | H30 | 1.716034 |
| Ir7 | P17 | 2.269083 |
| Ir7 | N11 | 2.150828 |
| Ir7 | P8 | 2.293589 |
| P8 | C9 | 1.801839 |
| P8 | C36 | 1.825873 |
| P8 | C40 | 1.833797 |
| C9 | C10 | 1.449876 |
| C9 | H23 | 1.424767 |
| C9 | H24 | 1.099013 |
| C10 | C15 | 1.411852 |
| C10 | N11 | 1.367365 |
| N11 | C12 | 1.352754 |
| C12 | C16 | 1.505513 |
| C12 | C13 | 1.389159 |
| C13 | H19 | 1.090768 |
| C13 | C14 | 1.397978 |
| C14 | H20 | 1.092936 |
| C14 | C15 | 1.381166 |
| C15 | H18 | 1.091347 |
| C16 | H22 | 1.104738 |
| C16 | H21 | 1.101312 |
| C16 | P17 | 1.855303 |
| P17 | C48 | 1.828219 |
| P17 | C44 | 1.826547 |
| H23 | O34 | 1.210393 |
| H30 | O31 | 1.275269 |
| O31 | H33 | 1.147771 |
| O31 | H32 | 0.965045 |
| H33 | O34 | 1.261258 |
| O34 | H35 | 0.963439 |
| C36 | H38 | 1.100799 |
| C36 | H37 | 1.099418 |
| C36 | H39 | 1.098270 |
| C40 | H42 | 1.100547 |
| C40 | H41 | 1.100984 |
| C40 | H43 | 1.099069 |
| C44 | H47 | 1.098857 |
| C44 | H45 | 1.100622 |
| C44 | H46 | 1.100338 |
| C48 | H50 | 1.100831 |
| C48 | H51 | 1.099363 |
| C48 | H49 | 1.099938 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90374558 | Eh |
| Nuclear Repulsion | 2719.18797383 | Eh |
| Electronic Energy | -4374.09171941 | Eh |
| One Electron Energy | -7720.15299053 | Eh |
| Two Electron Energy | 3346.06127112 | Eh |
| Potential Energy | -3229.98372306 | Eh |
| Kinetic Energy | 1575.07997748 | Eh |
| Virial Ratio | 2.05067918 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.46985 | -26.85341 | 1.61644 |
| y | -16.55059 | 17.37970 | 0.82911 |
| z | 34.32186 | -34.29902 | 0.02285 |
| μ [Debye] | 4.61799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90374558 | Eh |
| Dispersion correction | -0.07574293 | Eh |
| Final Single Point Energy | -1654.98161313 | Eh |
| Nuclear Repulsion | 2719.18797383 | Eh |
| Zero point vibrational energy | 0.40980205 | Eh |
| Total enthalpy | -1654.5410261 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04242069 | Eh |
| Rotational entropy | 0.01666818 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08032892 | Eh |
| Final Gibbs free energy | -1654.62135502 | Eh |
Report data
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