GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-21-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472786 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400856 |
| C1 | H20 | 1.090836 |
| C1 | C6 | 1.386739 |
| C2 | N3 | 1.350864 |
| C2 | C7 | 1.475508 |
| N3 | C4 | 1.346896 |
| N3 | Ir9 | 2.173172 |
| C4 | C5 | 1.391793 |
| C4 | C11 | 1.499499 |
| C5 | H21 | 1.090716 |
| C5 | C6 | 1.393830 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189379 |
| C7 | P8 | 1.825276 |
| C7 | H28 | 1.098436 |
| P8 | Ir9 | 2.304811 |
| P8 | C23 | 1.821968 |
| P8 | C24 | 1.815878 |
| Ir9 | H40 | 1.590358 |
| Ir9 | H36 | 1.785630 |
| Ir9 | C12 | 2.051317 |
| Ir9 | H41 | 1.917088 |
| Ir9 | P10 | 2.294309 |
| P10 | C11 | 1.843721 |
| P10 | C29 | 1.820248 |
| P10 | C30 | 1.819692 |
| C11 | H26 | 1.099544 |
| C11 | H25 | 1.110082 |
| C12 | C13 | 1.410954 |
| C12 | C17 | 1.409920 |
| C13 | H31 | 1.093201 |
| C13 | C14 | 1.395350 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393862 |
| C15 | H33 | 1.092809 |
| C15 | C16 | 1.393304 |
| C16 | C17 | 1.395731 |
| C16 | H34 | 1.094014 |
| C17 | H35 | 1.094843 |
| O18 | H39 | 0.962698 |
| O19 | H37 | 0.962890 |
| O19 | H38 | 1.107038 |
| C23 | H42 | 1.100334 |
| C23 | H43 | 1.100442 |
| C23 | H44 | 1.098785 |
| C24 | H45 | 1.100735 |
| C24 | H47 | 1.099375 |
| C24 | H46 | 1.106358 |
| C29 | H51 | 1.100315 |
| C29 | H53 | 1.100249 |
| C29 | H52 | 1.098957 |
| C30 | H49 | 1.099925 |
| C30 | H48 | 1.100358 |
| C30 | H50 | 1.099524 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.08871847 | Eh |
| Nuclear Repulsion | 2778.35511709 | Eh |
| Electronic Energy | -4434.44383557 | Eh |
| One Electron Energy | -7839.05575982 | Eh |
| Two Electron Energy | 3404.61192425 | Eh |
| Potential Energy | -3232.18868174 | Eh |
| Kinetic Energy | 1576.09996326 | Eh |
| Virial Ratio | 2.05075107 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.04057 | -32.90490 | 1.13567 |
| y | -3.32277 | 4.20677 | 0.88400 |
| z | 12.50864 | -13.39597 | -0.88733 |
| μ [Debye] | 4.29748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.08871847 | Eh |
| Dispersion correction | -0.0797941 | Eh |
| Final Single Point Energy | -1656.16989283 | Eh |
| Nuclear Repulsion | 2778.35511709 | Eh |
| Zero point vibrational energy | 0.42886015 | Eh |
| Total enthalpy | -1655.71138901 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04263018 | Eh |
| Rotational entropy | 0.01667558 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08055116 | Eh |
| Final Gibbs free energy | -1655.79194017 | Eh |
Report data
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