GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-21-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472816 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400814 |
| C1 | H20 | 1.090837 |
| C1 | C6 | 1.386765 |
| C2 | N3 | 1.350823 |
| C2 | C7 | 1.475649 |
| N3 | C4 | 1.346899 |
| N3 | Ir9 | 2.173237 |
| C4 | C5 | 1.391808 |
| C4 | C11 | 1.499461 |
| C5 | H21 | 1.090718 |
| C5 | C6 | 1.393809 |
| C6 | H22 | 1.092757 |
| C7 | H27 | 1.188788 |
| C7 | P8 | 1.825412 |
| C7 | H28 | 1.098435 |
| P8 | Ir9 | 2.304755 |
| P8 | C23 | 1.821956 |
| P8 | C24 | 1.815887 |
| Ir9 | H40 | 1.590385 |
| Ir9 | H36 | 1.785396 |
| Ir9 | C12 | 2.051292 |
| Ir9 | H41 | 1.917647 |
| Ir9 | P10 | 2.294319 |
| P10 | C11 | 1.843708 |
| P10 | C29 | 1.820242 |
| P10 | C30 | 1.819684 |
| C11 | H26 | 1.099539 |
| C11 | H25 | 1.110132 |
| C12 | C13 | 1.410958 |
| C12 | C17 | 1.409921 |
| C13 | H31 | 1.093200 |
| C13 | C14 | 1.395349 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393861 |
| C15 | H33 | 1.092809 |
| C15 | C16 | 1.393305 |
| C16 | C17 | 1.395731 |
| C16 | H34 | 1.094014 |
| C17 | H35 | 1.094837 |
| O18 | H39 | 0.962686 |
| O19 | H37 | 0.962912 |
| O19 | H38 | 1.108304 |
| C23 | H42 | 1.100333 |
| C23 | H43 | 1.100441 |
| C23 | H44 | 1.098786 |
| C24 | H45 | 1.100737 |
| C24 | H47 | 1.099376 |
| C24 | H46 | 1.106376 |
| C29 | H51 | 1.100314 |
| C29 | H53 | 1.100250 |
| C29 | H52 | 1.098956 |
| C30 | H49 | 1.099924 |
| C30 | H48 | 1.100357 |
| C30 | H50 | 1.099527 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.03116831 | Eh |
| Nuclear Repulsion | 2755.61763072 | Eh |
| Electronic Energy | -4411.64879902 | Eh |
| One Electron Energy | -7793.43877314 | Eh |
| Two Electron Energy | 3381.78997412 | Eh |
| Potential Energy | -3231.47186671 | Eh |
| Kinetic Energy | 1575.44069840 | Eh |
| Virial Ratio | 2.05115424 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03107 | -32.89342 | 1.13766 |
| y | -3.35309 | 4.23715 | 0.88406 |
| z | 12.47454 | -13.36107 | -0.88653 |
| μ [Debye] | 4.29989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.03116831 | Eh |
| Dispersion correction | -0.07978972 | Eh |
| Final Single Point Energy | -1656.16989295 | Eh |
| Nuclear Repulsion | 2755.61763072 | Eh |
| Zero point vibrational energy | 0.42039755 | Eh |
| Total enthalpy | -1655.66500441 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04150976 | Eh |
| Rotational entropy | 0.01670135 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.07945652 | Eh |
| Final Gibbs free energy | -1655.74446094 | Eh |
Report data
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