GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-20-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472524 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.095530 |
| C1 | C6 | 1.394964 |
| C1 | C2 | 1.413868 |
| C2 | Ir7 | 2.030933 |
| C2 | C3 | 1.414653 |
| C3 | H29 | 1.096530 |
| C3 | C4 | 1.395731 |
| C4 | H28 | 1.094527 |
| C4 | C5 | 1.394198 |
| C5 | H27 | 1.092889 |
| C5 | C6 | 1.395006 |
| C6 | H26 | 1.094424 |
| Ir7 | P17 | 2.263695 |
| Ir7 | H30 | 1.771129 |
| Ir7 | N11 | 2.149062 |
| Ir7 | P8 | 2.295788 |
| P8 | C40 | 1.836730 |
| P8 | C9 | 1.799530 |
| P8 | C36 | 1.827606 |
| C9 | C10 | 1.445906 |
| C9 | H24 | 1.098889 |
| C10 | C15 | 1.413656 |
| C10 | N11 | 1.368688 |
| N11 | C12 | 1.352893 |
| C12 | C13 | 1.388751 |
| C12 | C16 | 1.504885 |
| C13 | H19 | 1.090707 |
| C13 | C14 | 1.399096 |
| C14 | C15 | 1.380757 |
| C14 | H20 | 1.093005 |
| C15 | H18 | 1.091430 |
| C16 | P17 | 1.855369 |
| C16 | H22 | 1.104745 |
| C16 | H21 | 1.101247 |
| P17 | C44 | 1.829902 |
| P17 | C48 | 1.826697 |
| H23 | O34 | 1.167171 |
| H30 | O31 | 1.200390 |
| O31 | H32 | 0.966736 |
| O31 | H33 | 1.157886 |
| H33 | O34 | 1.249293 |
| O34 | H35 | 0.963765 |
| C36 | H37 | 1.099978 |
| C36 | H39 | 1.097862 |
| C36 | H38 | 1.100740 |
| C40 | H43 | 1.098964 |
| C40 | H41 | 1.101066 |
| C40 | H42 | 1.100269 |
| C44 | H47 | 1.098533 |
| C44 | H45 | 1.100775 |
| C44 | H46 | 1.099781 |
| C48 | H49 | 1.100194 |
| C48 | H50 | 1.100831 |
| C48 | H51 | 1.099176 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90928767 | Eh |
| Nuclear Repulsion | 2730.50795063 | Eh |
| Electronic Energy | -4385.41723830 | Eh |
| One Electron Energy | -7742.43345121 | Eh |
| Two Electron Energy | 3357.01621292 | Eh |
| Potential Energy | -3230.03563868 | Eh |
| Kinetic Energy | 1575.12635102 | Eh |
| Virial Ratio | 2.05065177 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.13683 | -25.51780 | 1.61903 |
| y | -20.47316 | 21.14385 | 0.67068 |
| z | 37.04777 | -36.77525 | 0.27252 |
| μ [Debye] | 4.50790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90928767 | Eh |
| Dispersion correction | -0.07633808 | Eh |
| Final Single Point Energy | -1654.98241739 | Eh |
| Nuclear Repulsion | 2730.50795063 | Eh |
| Zero point vibrational energy | 0.41330554 | Eh |
| Total enthalpy | -1654.54439867 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04375666 | Eh |
| Rotational entropy | 0.01665451 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08165122 | Eh |
| Final Gibbs free energy | -1654.62604989 | Eh |
Report data
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