GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-21-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472768 |
| 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 | 1.400844 |
| C1 | H20 | 1.090836 |
| C1 | C6 | 1.386749 |
| C2 | N3 | 1.350839 |
| C2 | C7 | 1.475557 |
| N3 | C4 | 1.346903 |
| N3 | Ir9 | 2.173141 |
| C4 | C5 | 1.391800 |
| C4 | C11 | 1.499508 |
| C5 | H21 | 1.090715 |
| C5 | C6 | 1.393819 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189069 |
| C7 | P8 | 1.825315 |
| C7 | H28 | 1.098443 |
| P8 | Ir9 | 2.304801 |
| P8 | C23 | 1.821958 |
| P8 | C24 | 1.815857 |
| Ir9 | H40 | 1.590368 |
| Ir9 | H36 | 1.785315 |
| Ir9 | C12 | 2.051309 |
| Ir9 | H41 | 1.917173 |
| Ir9 | P10 | 2.294263 |
| P10 | C11 | 1.843767 |
| P10 | C29 | 1.820257 |
| P10 | C30 | 1.819701 |
| C11 | H26 | 1.099544 |
| C11 | H25 | 1.110074 |
| C12 | C13 | 1.410967 |
| C12 | C17 | 1.409925 |
| C13 | H31 | 1.093198 |
| C13 | C14 | 1.395347 |
| C14 | H32 | 1.094141 |
| C14 | C15 | 1.393860 |
| C15 | H33 | 1.092808 |
| C15 | C16 | 1.393300 |
| C16 | C17 | 1.395729 |
| C16 | H34 | 1.094014 |
| C17 | H35 | 1.094838 |
| O18 | H39 | 0.962699 |
| O19 | H37 | 0.962892 |
| O19 | H38 | 1.107407 |
| C23 | H42 | 1.100332 |
| C23 | H43 | 1.100444 |
| C23 | H44 | 1.098787 |
| C24 | H45 | 1.100736 |
| C24 | H47 | 1.099378 |
| C24 | H46 | 1.106356 |
| C29 | H51 | 1.100314 |
| C29 | H53 | 1.100249 |
| C29 | H52 | 1.098958 |
| C30 | H49 | 1.099922 |
| C30 | H48 | 1.100358 |
| C30 | H50 | 1.099523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.07691813 | Eh |
| Nuclear Repulsion | 2765.62607716 | Eh |
| Electronic Energy | -4421.70299530 | Eh |
| One Electron Energy | -7813.78121919 | Eh |
| Two Electron Energy | 3392.07822390 | Eh |
| Potential Energy | -3231.83695095 | Eh |
| Kinetic Energy | 1575.76003281 | Eh |
| Virial Ratio | 2.05097025 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03741 | -32.90011 | 1.13729 |
| y | -3.48185 | 4.36572 | 0.88388 |
| z | 12.46584 | -13.35483 | -0.88898 |
| μ [Debye] | 4.30230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.07691813 | Eh |
| Dispersion correction | -0.07979032 | Eh |
| Final Single Point Energy | -1656.16989363 | Eh |
| Nuclear Repulsion | 2765.62607716 | Eh |
| Zero point vibrational energy | 0.42573797 | Eh |
| Total enthalpy | -1655.70272784 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04294509 | Eh |
| Rotational entropy | 0.01668906 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08087956 | Eh |
| Final Gibbs free energy | -1655.7836074 | Eh |
Report data
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