GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-20-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472332 |
| 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 | 1.096276 |
| C1 | C6 | 1.395299 |
| C1 | C2 | 1.412758 |
| C2 | Ir7 | 2.031786 |
| C2 | C3 | 1.411397 |
| C3 | H29 | 1.095629 |
| C3 | C4 | 1.395270 |
| C4 | C5 | 1.394530 |
| C4 | H28 | 1.094383 |
| C5 | C6 | 1.394830 |
| C5 | H27 | 1.092912 |
| C6 | H26 | 1.094406 |
| Ir7 | H30 | 1.708109 |
| Ir7 | P17 | 2.269559 |
| Ir7 | N11 | 2.151091 |
| Ir7 | P8 | 2.293833 |
| P8 | C9 | 1.802494 |
| P8 | C36 | 1.825487 |
| P8 | C40 | 1.833671 |
| C9 | C10 | 1.450527 |
| C9 | H23 | 1.414998 |
| C9 | H24 | 1.099043 |
| C10 | C15 | 1.411580 |
| C10 | N11 | 1.367046 |
| N11 | C12 | 1.352714 |
| C12 | C16 | 1.505537 |
| C12 | C13 | 1.389174 |
| C13 | H19 | 1.090774 |
| C13 | C14 | 1.397883 |
| C14 | H20 | 1.092927 |
| C14 | C15 | 1.381247 |
| C15 | H18 | 1.091329 |
| C16 | H22 | 1.104742 |
| C16 | H21 | 1.101307 |
| C16 | P17 | 1.855342 |
| P17 | C48 | 1.828133 |
| P17 | C44 | 1.826246 |
| H23 | O34 | 1.217809 |
| H30 | O31 | 1.287133 |
| O31 | H33 | 1.144260 |
| O31 | H32 | 0.964980 |
| H33 | O34 | 1.266032 |
| O34 | H35 | 0.963369 |
| C36 | H38 | 1.100788 |
| C36 | H37 | 1.099413 |
| C36 | H39 | 1.098292 |
| C40 | H42 | 1.100545 |
| C40 | H41 | 1.100977 |
| C40 | H43 | 1.099083 |
| C44 | H47 | 1.098902 |
| C44 | H45 | 1.100607 |
| C44 | H46 | 1.100344 |
| C48 | H50 | 1.100822 |
| C48 | H51 | 1.099370 |
| C48 | H49 | 1.099943 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90381915 | Eh |
| Nuclear Repulsion | 2703.66994317 | Eh |
| Electronic Energy | -4358.57376232 | Eh |
| One Electron Energy | -7689.05957812 | Eh |
| Two Electron Energy | 3330.48581580 | Eh |
| Potential Energy | -3229.38899440 | Eh |
| Kinetic Energy | 1574.48517526 | Eh |
| Virial Ratio | 2.05107615 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.53941 | -26.92632 | 1.61309 |
| y | -16.67369 | 17.51906 | 0.84537 |
| z | 34.31073 | -34.33403 | -0.02330 |
| μ [Debye] | 4.62947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90381915 | Eh |
| Dispersion correction | -0.07569787 | Eh |
| Final Single Point Energy | -1654.98161457 | Eh |
| Nuclear Repulsion | 2703.66994317 | Eh |
| Zero point vibrational energy | 0.40973616 | Eh |
| Total enthalpy | -1654.54067509 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04334544 | Eh |
| Rotational entropy | 0.0166595 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.081245 | Eh |
| Final Gibbs free energy | -1654.61899795 | Eh |
Report data
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