GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-20-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492588 |
| 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 | 1.096296 |
| C1 | C6 | 1.395303 |
| C1 | C2 | 1.412736 |
| C2 | Ir7 | 2.031733 |
| C2 | C3 | 1.411372 |
| C3 | H29 | 1.095611 |
| C3 | C4 | 1.395270 |
| C4 | C5 | 1.394537 |
| C4 | H28 | 1.094381 |
| C5 | C6 | 1.394826 |
| C5 | H27 | 1.092912 |
| C6 | H26 | 1.094403 |
| Ir7 | H30 | 1.705967 |
| Ir7 | P17 | 2.269581 |
| Ir7 | N11 | 2.151144 |
| Ir7 | P8 | 2.293991 |
| P8 | C9 | 1.802637 |
| P8 | C36 | 1.825397 |
| P8 | C40 | 1.833647 |
| C9 | C10 | 1.450724 |
| C9 | H23 | 1.412534 |
| C9 | H24 | 1.099050 |
| C10 | C15 | 1.411514 |
| C10 | N11 | 1.366983 |
| N11 | C12 | 1.352707 |
| C12 | C16 | 1.505566 |
| C12 | C13 | 1.389177 |
| C13 | H19 | 1.090775 |
| C13 | C14 | 1.397866 |
| C14 | H20 | 1.092925 |
| C14 | C15 | 1.381273 |
| C15 | H18 | 1.091325 |
| C16 | H22 | 1.104744 |
| C16 | H21 | 1.101305 |
| C16 | P17 | 1.855362 |
| P17 | C48 | 1.828097 |
| P17 | C44 | 1.826158 |
| H23 | O34 | 1.219735 |
| H30 | O31 | 1.290263 |
| O31 | H33 | 1.143421 |
| O31 | H32 | 0.964979 |
| H33 | O34 | 1.267059 |
| O34 | H35 | 0.963353 |
| C36 | H38 | 1.100787 |
| C36 | H37 | 1.099405 |
| C36 | H39 | 1.098301 |
| C40 | H42 | 1.100543 |
| C40 | H41 | 1.100975 |
| C40 | H43 | 1.099087 |
| C44 | H47 | 1.098915 |
| C44 | H45 | 1.100601 |
| C44 | H46 | 1.100346 |
| C48 | H50 | 1.100819 |
| C48 | H51 | 1.099376 |
| C48 | H49 | 1.099950 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90550892 | Eh |
| Nuclear Repulsion | 2726.63061554 | Eh |
| Electronic Energy | -4381.53612446 | Eh |
| One Electron Energy | -7735.11723208 | Eh |
| Two Electron Energy | 3353.58110762 | Eh |
| Potential Energy | -3230.07271556 | Eh |
| Kinetic Energy | 1575.16720664 | Eh |
| Virial Ratio | 2.05062212 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.49815 | -26.88704 | 1.61111 |
| y | -16.66824 | 17.51997 | 0.85173 |
| z | 34.38401 | -34.42095 | -0.03694 |
| μ [Debye] | 4.63311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90550892 | Eh |
| Dispersion correction | -0.07568668 | Eh |
| Final Single Point Energy | -1654.98161501 | Eh |
| Nuclear Repulsion | 2726.63061554 | Eh |
| Zero point vibrational energy | 0.40956037 | Eh |
| Total enthalpy | -1654.54361723 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0419075 | Eh |
| Rotational entropy | 0.01666053 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.07980809 | Eh |
| Final Gibbs free energy | -1654.62342532 | Eh |
Report data
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