GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-21-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472417 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427774 |
| C1 | H20 | 1.091254 |
| C1 | C6 | 1.372960 |
| C2 | N3 | 1.375846 |
| C2 | C7 | 1.411522 |
| N3 | C4 | 1.350019 |
| N3 | Ir9 | 2.161930 |
| C4 | C5 | 1.385129 |
| C4 | C11 | 1.505845 |
| C5 | H21 | 1.090021 |
| C5 | C6 | 1.406529 |
| C6 | H22 | 1.093427 |
| C7 | P8 | 1.765318 |
| C7 | H28 | 1.093860 |
| P8 | Ir9 | 2.313868 |
| P8 | C24 | 1.830082 |
| P8 | C23 | 1.828673 |
| Ir9 | H36 | 1.794181 |
| Ir9 | C12 | 2.057277 |
| Ir9 | H40 | 1.583467 |
| Ir9 | H41 | 1.832865 |
| Ir9 | P10 | 2.299848 |
| P10 | C11 | 1.841518 |
| P10 | C29 | 1.820242 |
| P10 | C30 | 1.820917 |
| C11 | H26 | 1.100127 |
| C11 | H25 | 1.105766 |
| C12 | C13 | 1.410787 |
| C12 | C17 | 1.410302 |
| C13 | C14 | 1.395414 |
| C13 | H31 | 1.093393 |
| C14 | C15 | 1.393952 |
| C14 | H32 | 1.094136 |
| C15 | H33 | 1.092821 |
| C15 | C16 | 1.393379 |
| C16 | C17 | 1.395717 |
| C16 | H34 | 1.094117 |
| C17 | H35 | 1.095241 |
| O18 | H27 | 0.990992 |
| O18 | H39 | 0.963079 |
| O19 | H37 | 0.962332 |
| O19 | H38 | 0.983671 |
| C23 | H44 | 1.098229 |
| C23 | H42 | 1.100588 |
| C23 | H43 | 1.100631 |
| C24 | H47 | 1.100198 |
| C24 | H46 | 1.099398 |
| C24 | H45 | 1.101123 |
| C29 | H51 | 1.100330 |
| C29 | H53 | 1.100128 |
| C29 | H52 | 1.098959 |
| C30 | H49 | 1.099977 |
| C30 | H48 | 1.100459 |
| C30 | H50 | 1.099424 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.10426796 | Eh |
| Nuclear Repulsion | 2779.61128303 | Eh |
| Electronic Energy | -4435.71555099 | Eh |
| One Electron Energy | -7841.62579542 | Eh |
| Two Electron Energy | 3405.91024443 | Eh |
| Potential Energy | -3232.30639639 | Eh |
| Kinetic Energy | 1576.20212844 | Eh |
| Virial Ratio | 2.05069283 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.95141 | -34.10164 | 0.84977 |
| y | 0.12316 | 0.34780 | 0.47096 |
| z | 14.02700 | -13.54621 | 0.48078 |
| μ [Debye] | 2.75531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.10426796 | Eh |
| Dispersion correction | -0.07940767 | Eh |
| Final Single Point Energy | -1656.19218322 | Eh |
| Nuclear Repulsion | 2779.61128303 | Eh |
| Zero point vibrational energy | 0.43529875 | Eh |
| Total enthalpy | -1655.7261034 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04763646 | Eh |
| Rotational entropy | 0.01669412 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08557598 | Eh |
| Final Gibbs free energy | -1655.81167939 | Eh |
Report data
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