GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-21-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472708 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400824 |
| C1 | H20 | 1.090837 |
| C1 | C6 | 1.386761 |
| C2 | N3 | 1.350822 |
| C2 | C7 | 1.475621 |
| N3 | C4 | 1.346895 |
| N3 | Ir9 | 2.173240 |
| C4 | C5 | 1.391805 |
| C4 | C11 | 1.499459 |
| C5 | H21 | 1.090718 |
| C5 | C6 | 1.393814 |
| C6 | H22 | 1.092757 |
| C7 | H27 | 1.189161 |
| C7 | P8 | 1.825397 |
| C7 | H28 | 1.098439 |
| P8 | Ir9 | 2.304751 |
| P8 | C23 | 1.821969 |
| P8 | C24 | 1.815874 |
| Ir9 | H40 | 1.590408 |
| Ir9 | H36 | 1.785453 |
| Ir9 | C12 | 2.051287 |
| Ir9 | H41 | 1.917629 |
| Ir9 | P10 | 2.294326 |
| P10 | C11 | 1.843705 |
| P10 | C29 | 1.820244 |
| P10 | C30 | 1.819687 |
| C11 | H26 | 1.099539 |
| C11 | H25 | 1.110127 |
| C12 | C13 | 1.410951 |
| C12 | C17 | 1.409921 |
| C13 | H31 | 1.093203 |
| C13 | C14 | 1.395352 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393862 |
| C15 | H33 | 1.092808 |
| C15 | C16 | 1.393306 |
| C16 | C17 | 1.395729 |
| C16 | H34 | 1.094015 |
| C17 | H35 | 1.094840 |
| O18 | H39 | 0.962689 |
| O19 | H37 | 0.962925 |
| O19 | H38 | 1.108046 |
| C23 | H42 | 1.100335 |
| C23 | H43 | 1.100439 |
| C23 | H44 | 1.098786 |
| C24 | H45 | 1.100735 |
| C24 | H47 | 1.099376 |
| C24 | H46 | 1.106370 |
| C29 | H51 | 1.100314 |
| C29 | H53 | 1.100249 |
| C29 | H52 | 1.098958 |
| C30 | H49 | 1.099924 |
| C30 | H48 | 1.100357 |
| C30 | H50 | 1.099526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09010321 | Eh |
| Nuclear Repulsion | 2781.63786578 | Eh |
| Electronic Energy | -4437.72796899 | Eh |
| One Electron Energy | -7845.57804448 | Eh |
| Two Electron Energy | 3407.85007549 | Eh |
| Potential Energy | -3232.21645102 | Eh |
| Kinetic Energy | 1576.12634782 | Eh |
| Virial Ratio | 2.05073436 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03107 | -32.89341 | 1.13766 |
| y | -3.35309 | 4.23718 | 0.88409 |
| z | 12.47454 | -13.36106 | -0.88652 |
| μ [Debye] | 4.29993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.09010321 | Eh |
| Dispersion correction | -0.07978972 | Eh |
| Final Single Point Energy | -1656.16989293 | Eh |
| Nuclear Repulsion | 2781.63786578 | Eh |
| Zero point vibrational energy | 0.43130422 | Eh |
| Total enthalpy | -1655.70979321 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04390596 | Eh |
| Rotational entropy | 0.01667276 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08182413 | Eh |
| Final Gibbs free energy | -1655.79161734 | Eh |
Report data
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