GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-20-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472707 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096287 |
| C1 | C6 | 1.395318 |
| C1 | C2 | 1.412723 |
| C2 | Ir7 | 2.031706 |
| C2 | C3 | 1.411350 |
| C3 | H29 | 1.095601 |
| C3 | C4 | 1.395261 |
| C4 | C5 | 1.394551 |
| C4 | H28 | 1.094376 |
| C5 | C6 | 1.394811 |
| C5 | H27 | 1.092913 |
| C6 | H26 | 1.094406 |
| Ir7 | H30 | 1.705385 |
| Ir7 | P17 | 2.269757 |
| Ir7 | N11 | 2.151210 |
| Ir7 | P8 | 2.293883 |
| P8 | C9 | 1.802701 |
| P8 | C36 | 1.825346 |
| P8 | C40 | 1.833606 |
| C9 | C10 | 1.450761 |
| C9 | H23 | 1.411536 |
| C9 | H24 | 1.099056 |
| C10 | C15 | 1.411478 |
| C10 | N11 | 1.366904 |
| N11 | C12 | 1.352701 |
| C12 | C16 | 1.505540 |
| C12 | C13 | 1.389182 |
| C13 | H19 | 1.090776 |
| C13 | C14 | 1.397839 |
| C14 | H20 | 1.092924 |
| C14 | C15 | 1.381279 |
| C15 | H18 | 1.091325 |
| C16 | H22 | 1.104743 |
| C16 | H21 | 1.101303 |
| C16 | P17 | 1.855361 |
| P17 | C48 | 1.828109 |
| P17 | C44 | 1.826142 |
| H23 | O34 | 1.220599 |
| H30 | O31 | 1.291719 |
| O31 | H33 | 1.143105 |
| O31 | H32 | 0.964963 |
| H33 | O34 | 1.267714 |
| O34 | H35 | 0.963348 |
| C36 | H38 | 1.100786 |
| C36 | H37 | 1.099413 |
| C36 | H39 | 1.098315 |
| C40 | H42 | 1.100547 |
| C40 | H41 | 1.100972 |
| C40 | H43 | 1.099088 |
| C44 | H47 | 1.098923 |
| C44 | H45 | 1.100601 |
| C44 | H46 | 1.100350 |
| C48 | H50 | 1.100821 |
| C48 | H51 | 1.099373 |
| C48 | H49 | 1.099942 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90593233 | Eh |
| Nuclear Repulsion | 2728.24999666 | Eh |
| Electronic Energy | -4383.15592900 | Eh |
| One Electron Energy | -7738.33427357 | Eh |
| Two Electron Energy | 3355.17834457 | Eh |
| Potential Energy | -3230.09229753 | Eh |
| Kinetic Energy | 1575.18636519 | Eh |
| Virial Ratio | 2.05060961 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.55075 | -26.93759 | 1.61317 |
| y | -16.66813 | 17.51858 | 0.85045 |
| z | 34.34180 | -34.38373 | -0.04193 |
| μ [Debye] | 4.63648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90593233 | Eh |
| Dispersion correction | -0.07568166 | Eh |
| Final Single Point Energy | -1654.981614 | Eh |
| Nuclear Repulsion | 2728.24999666 | Eh |
| Zero point vibrational energy | 0.40972388 | Eh |
| Total enthalpy | -1654.54347496 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04339123 | Eh |
| Rotational entropy | 0.0166596 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08129089 | Eh |
| Final Gibbs free energy | -1654.62476585 | Eh |
Report data
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