GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-20-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501372 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096294 |
| C1 | C6 | 1.395315 |
| C1 | C2 | 1.412709 |
| C2 | Ir7 | 2.031722 |
| C2 | C3 | 1.411356 |
| C3 | H29 | 1.095601 |
| C3 | C4 | 1.395259 |
| C4 | C5 | 1.394546 |
| C4 | H28 | 1.094382 |
| C5 | C6 | 1.394814 |
| C5 | H27 | 1.092911 |
| C6 | H26 | 1.094402 |
| Ir7 | H30 | 1.704052 |
| Ir7 | P17 | 2.269836 |
| Ir7 | N11 | 2.151253 |
| Ir7 | P8 | 2.294000 |
| P8 | C9 | 1.802805 |
| P8 | C36 | 1.825286 |
| P8 | C40 | 1.833611 |
| C9 | C10 | 1.450854 |
| C9 | H23 | 1.410263 |
| C9 | H24 | 1.099058 |
| C10 | C15 | 1.411449 |
| C10 | N11 | 1.366889 |
| N11 | C12 | 1.352690 |
| C12 | C16 | 1.505545 |
| C12 | C13 | 1.389181 |
| C13 | H19 | 1.090776 |
| C13 | C14 | 1.397837 |
| C14 | H20 | 1.092923 |
| C14 | C15 | 1.381286 |
| C15 | H18 | 1.091320 |
| C16 | H22 | 1.104744 |
| C16 | H21 | 1.101305 |
| C16 | P17 | 1.855355 |
| P17 | C48 | 1.828093 |
| P17 | C44 | 1.826102 |
| H23 | O34 | 1.221773 |
| H30 | O31 | 1.293400 |
| O31 | H33 | 1.142390 |
| O31 | H32 | 0.964945 |
| H33 | O34 | 1.268591 |
| O34 | H35 | 0.963337 |
| C36 | H38 | 1.100784 |
| C36 | H37 | 1.099407 |
| C36 | H39 | 1.098309 |
| C40 | H42 | 1.100546 |
| C40 | H41 | 1.100972 |
| C40 | H43 | 1.099091 |
| C44 | H47 | 1.098930 |
| C44 | H45 | 1.100599 |
| C44 | H46 | 1.100348 |
| C48 | H50 | 1.100820 |
| C48 | H51 | 1.099373 |
| C48 | H49 | 1.099943 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90593722 | Eh |
| Nuclear Repulsion | 2728.23865318 | Eh |
| Electronic Energy | -4383.14459040 | Eh |
| One Electron Energy | -7738.31158429 | Eh |
| Two Electron Energy | 3355.16699389 | Eh |
| Potential Energy | -3230.09235159 | Eh |
| Kinetic Energy | 1575.18641437 | Eh |
| Virial Ratio | 2.05060958 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.50062 | -26.88996 | 1.61066 |
| y | -16.66591 | 17.52079 | 0.85488 |
| z | 34.39927 | -34.44563 | -0.04636 |
| μ [Debye] | 4.63638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90593722 | Eh |
| Dispersion correction | -0.07567778 | Eh |
| Final Single Point Energy | -1654.981615 | Eh |
| Nuclear Repulsion | 2728.23865318 | Eh |
| Zero point vibrational energy | 0.40972503 | Eh |
| Total enthalpy | -1654.54347259 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04340253 | Eh |
| Rotational entropy | 0.01665964 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08130222 | Eh |
| Final Gibbs free energy | -1654.62477481 | Eh |
Report data
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