GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-20-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472414 |
| 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 | H25 | 1.097952 |
| C1 | C6 | 1.395621 |
| C1 | C2 | 1.410070 |
| C2 | Ir7 | 2.031107 |
| C2 | C3 | 1.409234 |
| C3 | H29 | 1.094851 |
| C3 | C4 | 1.395454 |
| C4 | C5 | 1.394849 |
| C4 | H28 | 1.094290 |
| C5 | C6 | 1.394584 |
| C5 | H27 | 1.092848 |
| C6 | H26 | 1.094145 |
| Ir7 | H30 | 1.533400 |
| Ir7 | N11 | 2.152086 |
| Ir7 | P8 | 2.300734 |
| Ir7 | P17 | 2.289878 |
| P8 | C9 | 1.766198 |
| P8 | C36 | 1.828288 |
| P8 | C40 | 1.832657 |
| C9 | H24 | 1.093613 |
| C9 | C10 | 1.407237 |
| C10 | N11 | 1.382671 |
| C10 | C15 | 1.430747 |
| N11 | C12 | 1.352361 |
| C12 | C13 | 1.384864 |
| C12 | C16 | 1.508959 |
| C13 | H19 | 1.090134 |
| C13 | C14 | 1.408168 |
| C14 | H20 | 1.093405 |
| C14 | C15 | 1.372357 |
| C15 | H18 | 1.091431 |
| C16 | H22 | 1.104839 |
| C16 | H21 | 1.100975 |
| C16 | P17 | 1.852207 |
| P17 | C44 | 1.820833 |
| P17 | C48 | 1.826756 |
| H23 | O34 | 0.986757 |
| O31 | H33 | 0.987372 |
| O31 | H32 | 0.962188 |
| O34 | H35 | 0.964535 |
| C36 | H39 | 1.098220 |
| C36 | H37 | 1.100345 |
| C36 | H38 | 1.100404 |
| C40 | H41 | 1.100921 |
| C40 | H42 | 1.100615 |
| C40 | H43 | 1.099057 |
| C44 | H45 | 1.100370 |
| C44 | H47 | 1.100078 |
| C44 | H46 | 1.100590 |
| C48 | H51 | 1.099423 |
| C48 | H49 | 1.099879 |
| C48 | H50 | 1.100847 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.92153685 | Eh |
| Nuclear Repulsion | 2708.44247012 | Eh |
| Electronic Energy | -4363.36400698 | Eh |
| One Electron Energy | -7698.08947529 | Eh |
| Two Electron Energy | 3334.72546832 | Eh |
| Potential Energy | -3230.07803497 | Eh |
| Kinetic Energy | 1575.15649812 | Eh |
| Virial Ratio | 2.05063944 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.06806 | -30.23833 | 0.82973 |
| y | -19.04480 | 19.93319 | 0.88839 |
| z | 46.74402 | -46.92781 | -0.18379 |
| μ [Debye] | 3.12494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.92153685 | Eh |
| Dispersion correction | -0.07546201 | Eh |
| Final Single Point Energy | -1655.00095495 | Eh |
| Nuclear Repulsion | 2708.44247012 | Eh |
| Zero point vibrational energy | 0.41779976 | Eh |
| Total enthalpy | -1654.55294278 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04712943 | Eh |
| Rotational entropy | 0.01668221 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08505169 | Eh |
| Final Gibbs free energy | -1654.63799447 | Eh |
Report data
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