GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-20-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472815 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096307 |
| C1 | C6 | 1.395304 |
| C1 | C2 | 1.412729 |
| C2 | Ir7 | 2.031697 |
| C2 | C3 | 1.411344 |
| C3 | H29 | 1.095593 |
| C3 | C4 | 1.395262 |
| C4 | C5 | 1.394548 |
| C4 | H28 | 1.094380 |
| C5 | C6 | 1.394817 |
| C5 | H27 | 1.092910 |
| C6 | H26 | 1.094403 |
| Ir7 | H30 | 1.704963 |
| Ir7 | P17 | 2.269595 |
| Ir7 | N11 | 2.151108 |
| Ir7 | P8 | 2.293970 |
| P8 | C9 | 1.802612 |
| P8 | C36 | 1.825370 |
| P8 | C40 | 1.833634 |
| C9 | C10 | 1.450846 |
| C9 | H23 | 1.411334 |
| C9 | H24 | 1.099056 |
| C10 | C15 | 1.411472 |
| C10 | N11 | 1.366982 |
| N11 | C12 | 1.352684 |
| C12 | C16 | 1.505603 |
| C12 | C13 | 1.389184 |
| C13 | H19 | 1.090776 |
| C13 | C14 | 1.397867 |
| C14 | H20 | 1.092923 |
| C14 | C15 | 1.381293 |
| C15 | H18 | 1.091324 |
| C16 | H22 | 1.104743 |
| C16 | H21 | 1.101303 |
| C16 | P17 | 1.855407 |
| P17 | C48 | 1.828093 |
| P17 | C44 | 1.826112 |
| H23 | O34 | 1.220994 |
| H30 | O31 | 1.291345 |
| O31 | H33 | 1.142542 |
| O31 | H32 | 0.964937 |
| H33 | O34 | 1.268188 |
| O34 | H35 | 0.963335 |
| C36 | H38 | 1.100786 |
| C36 | H37 | 1.099402 |
| C36 | H39 | 1.098312 |
| C40 | H42 | 1.100543 |
| C40 | H41 | 1.100973 |
| C40 | H43 | 1.099086 |
| C44 | H47 | 1.098931 |
| C44 | H45 | 1.100602 |
| C44 | H46 | 1.100350 |
| C48 | H50 | 1.100819 |
| C48 | H51 | 1.099378 |
| C48 | H49 | 1.099949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.85557504 | Eh |
| Nuclear Repulsion | 2702.62253434 | Eh |
| Electronic Energy | -4357.47810939 | Eh |
| One Electron Energy | -7686.76094820 | Eh |
| Two Electron Energy | 3329.28283881 | Eh |
| Potential Energy | -3229.55516358 | Eh |
| Kinetic Energy | 1574.69958853 | Eh |
| Virial Ratio | 2.05090240 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.55075 | -26.93758 | 1.61317 |
| y | -16.66813 | 17.51855 | 0.85042 |
| z | 34.34180 | -34.38370 | -0.04190 |
| μ [Debye] | 4.63645 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.85557504 | Eh |
| Dispersion correction | -0.07568166 | Eh |
| Final Single Point Energy | -1654.98161395 | Eh |
| Nuclear Repulsion | 2702.62253434 | Eh |
| Zero point vibrational energy | 0.40464791 | Eh |
| Total enthalpy | -1654.50014088 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04047584 | Eh |
| Rotational entropy | 0.01668894 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.07840483 | Eh |
| Final Gibbs free energy | -1654.57854571 | Eh |
Report data
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