GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-21-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492589 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400852 |
| C1 | H20 | 1.090835 |
| C1 | C6 | 1.386739 |
| C2 | N3 | 1.350868 |
| C2 | C7 | 1.475509 |
| N3 | C4 | 1.346893 |
| N3 | Ir9 | 2.173201 |
| C4 | C5 | 1.391794 |
| C4 | C11 | 1.499492 |
| C5 | H21 | 1.090716 |
| C5 | C6 | 1.393827 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189368 |
| C7 | P8 | 1.825290 |
| C7 | H28 | 1.098434 |
| P8 | Ir9 | 2.304838 |
| P8 | C23 | 1.821969 |
| P8 | C24 | 1.815884 |
| Ir9 | H40 | 1.590364 |
| Ir9 | H36 | 1.785579 |
| Ir9 | C12 | 2.051314 |
| Ir9 | H41 | 1.916797 |
| Ir9 | P10 | 2.294320 |
| P10 | C11 | 1.843710 |
| P10 | C29 | 1.820242 |
| P10 | C30 | 1.819688 |
| C11 | H26 | 1.099544 |
| C11 | H25 | 1.110078 |
| C12 | C13 | 1.410948 |
| C12 | C17 | 1.409919 |
| C13 | H31 | 1.093204 |
| C13 | C14 | 1.395350 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393862 |
| C15 | H33 | 1.092809 |
| C15 | C16 | 1.393306 |
| C16 | C17 | 1.395730 |
| C16 | H34 | 1.094015 |
| C17 | H35 | 1.094845 |
| O18 | H39 | 0.962698 |
| O19 | H37 | 0.962922 |
| O19 | H38 | 1.107108 |
| C23 | H42 | 1.100335 |
| C23 | H43 | 1.100440 |
| C23 | H44 | 1.098785 |
| C24 | H45 | 1.100736 |
| C24 | H47 | 1.099373 |
| C24 | H46 | 1.106364 |
| C29 | H51 | 1.100314 |
| C29 | H53 | 1.100249 |
| C29 | H52 | 1.098956 |
| C30 | H49 | 1.099924 |
| C30 | H48 | 1.100358 |
| C30 | H50 | 1.099526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.08882064 | Eh |
| Nuclear Repulsion | 2779.18726646 | Eh |
| Electronic Energy | -4435.27608710 | Eh |
| One Electron Energy | -7840.70054513 | Eh |
| Two Electron Energy | 3405.42445803 | Eh |
| Potential Energy | -3232.19973383 | Eh |
| Kinetic Energy | 1576.11091319 | Eh |
| Virial Ratio | 2.05074383 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03847 | -32.90333 | 1.13514 |
| y | -3.32704 | 4.21165 | 0.88461 |
| z | 12.50881 | -13.39643 | -0.88762 |
| μ [Debye] | 4.29776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.08882064 | Eh |
| Dispersion correction | -0.07979167 | Eh |
| Final Single Point Energy | -1656.16989279 | Eh |
| Nuclear Repulsion | 2779.18726646 | Eh |
| Zero point vibrational energy | 0.4288697 | Eh |
| Total enthalpy | -1655.71156732 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04252055 | Eh |
| Rotational entropy | 0.01667487 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08044083 | Eh |
| Final Gibbs free energy | -1655.79200814 | Eh |
Report data
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