GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-20-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472785 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096275 |
| C1 | C6 | 1.395304 |
| C1 | C2 | 1.412754 |
| C2 | Ir7 | 2.031780 |
| C2 | C3 | 1.411383 |
| C3 | H29 | 1.095631 |
| C3 | C4 | 1.395251 |
| C4 | C5 | 1.394532 |
| C4 | H28 | 1.094373 |
| C5 | C6 | 1.394832 |
| C5 | H27 | 1.092912 |
| C6 | H26 | 1.094406 |
| Ir7 | H30 | 1.707870 |
| Ir7 | P17 | 2.269572 |
| Ir7 | N11 | 2.151032 |
| Ir7 | P8 | 2.293806 |
| P8 | C9 | 1.802504 |
| P8 | C36 | 1.825478 |
| P8 | C40 | 1.833664 |
| C9 | C10 | 1.450548 |
| C9 | H23 | 1.414816 |
| C9 | H24 | 1.099045 |
| C10 | C15 | 1.411575 |
| C10 | N11 | 1.367040 |
| N11 | C12 | 1.352713 |
| C12 | C16 | 1.505553 |
| C12 | C13 | 1.389173 |
| C13 | H19 | 1.090774 |
| C13 | C14 | 1.397884 |
| C14 | H20 | 1.092927 |
| C14 | C15 | 1.381252 |
| C15 | H18 | 1.091330 |
| C16 | H22 | 1.104742 |
| C16 | H21 | 1.101306 |
| C16 | P17 | 1.855360 |
| P17 | C48 | 1.828133 |
| P17 | C44 | 1.826229 |
| H23 | O34 | 1.217780 |
| H30 | O31 | 1.287488 |
| O31 | H33 | 1.144155 |
| O31 | H32 | 0.964991 |
| H33 | O34 | 1.266226 |
| O34 | H35 | 0.963368 |
| C36 | H38 | 1.100789 |
| C36 | H37 | 1.099413 |
| C36 | H39 | 1.098294 |
| C40 | H42 | 1.100545 |
| C40 | H41 | 1.100976 |
| C40 | H43 | 1.099083 |
| C44 | H47 | 1.098909 |
| C44 | H45 | 1.100607 |
| C44 | H46 | 1.100345 |
| C48 | H50 | 1.100821 |
| C48 | H51 | 1.099372 |
| C48 | H49 | 1.099945 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90530098 | Eh |
| Nuclear Repulsion | 2725.30969486 | Eh |
| Electronic Energy | -4380.21499584 | Eh |
| One Electron Energy | -7732.41054210 | Eh |
| Two Electron Energy | 3352.19554627 | Eh |
| Potential Energy | -3230.06670099 | Eh |
| Kinetic Energy | 1575.16140001 | Eh |
| Virial Ratio | 2.05062586 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.50096 | -26.88850 | 1.61246 |
| y | -16.63361 | 17.48148 | 0.84786 |
| z | 34.35496 | -34.38296 | -0.02799 |
| μ [Debye] | 4.63115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90530098 | Eh |
| Dispersion correction | -0.07569254 | Eh |
| Final Single Point Energy | -1654.98161521 | Eh |
| Nuclear Repulsion | 2725.30969486 | Eh |
| Zero point vibrational energy | 0.40992614 | Eh |
| Total enthalpy | -1654.54289048 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0422 | Eh |
| Rotational entropy | 0.01666158 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08010164 | Eh |
| Final Gibbs free energy | -1654.62299212 | Eh |
Report data
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