GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-20-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472415 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.412948 |
| C1 | H25 | 1.095261 |
| C1 | C6 | 1.395322 |
| C2 | Ir7 | 2.032982 |
| C2 | C3 | 1.413399 |
| C3 | H29 | 1.095755 |
| C3 | C4 | 1.395715 |
| C4 | H28 | 1.094525 |
| C4 | C5 | 1.394490 |
| C5 | H27 | 1.093036 |
| C5 | C6 | 1.395114 |
| C6 | H26 | 1.094584 |
| Ir7 | P17 | 2.258625 |
| Ir7 | N11 | 2.128487 |
| Ir7 | P8 | 2.271867 |
| P8 | C40 | 1.831078 |
| P8 | C9 | 1.848838 |
| P8 | C36 | 1.822366 |
| C9 | C10 | 1.497392 |
| C9 | H23 | 1.111159 |
| C9 | H24 | 1.101340 |
| C10 | C15 | 1.394347 |
| C10 | N11 | 1.358658 |
| N11 | C12 | 1.357146 |
| C12 | C16 | 1.501917 |
| C12 | C13 | 1.392422 |
| C13 | H19 | 1.091422 |
| C13 | C14 | 1.390937 |
| C14 | C15 | 1.389721 |
| C14 | H20 | 1.092117 |
| C15 | H18 | 1.091351 |
| C16 | H22 | 1.104626 |
| C16 | H21 | 1.101525 |
| C16 | P17 | 1.857473 |
| P17 | C44 | 1.830660 |
| P17 | C48 | 1.828698 |
| H30 | O31 | 1.010502 |
| O31 | H32 | 0.965111 |
| H33 | O34 | 0.987243 |
| O34 | H35 | 0.961550 |
| C36 | H38 | 1.100754 |
| C36 | H37 | 1.099586 |
| C36 | H39 | 1.100100 |
| C40 | H43 | 1.099143 |
| C40 | H41 | 1.101229 |
| C40 | H42 | 1.099979 |
| C44 | H46 | 1.100562 |
| C44 | H47 | 1.099031 |
| C44 | H45 | 1.100988 |
| C48 | H50 | 1.100941 |
| C48 | H51 | 1.099173 |
| C48 | H49 | 1.099907 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.94153195 | Eh |
| Nuclear Repulsion | 2712.27892289 | Eh |
| Electronic Energy | -4367.22045484 | Eh |
| One Electron Energy | -7706.09147986 | Eh |
| Two Electron Energy | 3338.87102503 | Eh |
| Potential Energy | -3230.20719236 | Eh |
| Kinetic Energy | 1575.26566041 | Eh |
| Virial Ratio | 2.05057932 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.74926 | -22.39047 | 2.35880 |
| y | -18.21309 | 18.99932 | 0.78622 |
| z | 36.79635 | -37.15179 | -0.35544 |
| μ [Debye] | 6.38412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.94153195 | Eh |
| Dispersion correction | -0.07406673 | Eh |
| Final Single Point Energy | -1655.01938823 | Eh |
| Nuclear Repulsion | 2712.27892289 | Eh |
| Zero point vibrational energy | 0.42049121 | Eh |
| Total enthalpy | -1654.569053 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04617048 | Eh |
| Rotational entropy | 0.01669166 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.0841022 | Eh |
| Final Gibbs free energy | -1654.6531552 | Eh |
Report data
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