GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-27-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472429 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094209 |
| C1 | C2 | 1.396902 |
| C1 | C6 | 1.392293 |
| C2 | C3 | 1.401149 |
| C2 | H18 | 1.094759 |
| C3 | C4 | 1.412262 |
| C3 | Pd7 | 2.006479 |
| C4 | C5 | 1.400966 |
| C4 | C8 | 1.501863 |
| C5 | H22 | 1.095434 |
| C5 | C6 | 1.394412 |
| C6 | H23 | 1.093820 |
| Pd7 | Br30 | 2.548617 |
| Pd7 | P16 | 2.232217 |
| Pd7 | C11 | 2.396721 |
| C8 | C9 | 1.552821 |
| C8 | H26 | 1.102391 |
| C8 | H27 | 1.104409 |
| C9 | C10 | 1.496826 |
| C9 | H28 | 1.103064 |
| C9 | H29 | 1.100181 |
| C10 | C15 | 1.391970 |
| C10 | C11 | 1.413898 |
| C11 | H25 | 1.100310 |
| C11 | C12 | 1.406333 |
| C12 | H36 | 1.092112 |
| C12 | C13 | 1.405688 |
| C13 | H38 | 1.092726 |
| C13 | C14 | 1.386531 |
| C14 | H37 | 1.093449 |
| C14 | C15 | 1.399762 |
| C15 | H21 | 1.093544 |
| P16 | H17 | 1.406390 |
| P16 | H20 | 1.432189 |
| P16 | H19 | 1.407163 |
| O31 | C32 | 1.239587 |
| C32 | O34 | 1.381640 |
| C32 | O33 | 1.253846 |
| O34 | H35 | 0.965230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68327943 | Eh |
| Nuclear Repulsion | 2657.87603942 | Eh |
| Electronic Energy | -6506.55931886 | Eh |
| One Electron Energy | -10698.91114692 | Eh |
| Two Electron Energy | 4192.35182806 | Eh |
| Potential Energy | -7606.16277665 | Eh |
| Kinetic Energy | 3757.47949721 | Eh |
| Virial Ratio | 2.02427260 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.83081 | -62.76789 | 2.06292 |
| y | 29.60078 | -30.28184 | -0.68106 |
| z | 37.23008 | -38.81686 | -1.58679 |
| μ [Debye] | 6.83804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68327943 | Eh |
| Dispersion correction | -0.06342241 | Eh |
| Final Single Point Energy | -3848.76636543 | Eh |
| Nuclear Repulsion | 2657.87603942 | Eh |
| Zero point vibrational energy | 0.28771246 | Eh |
| Total enthalpy | -3848.45532462 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03534678 | Eh |
| Rotational entropy | 0.01649068 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07287791 | Eh |
| Final Gibbs free energy | -3848.52820253 | Eh |
Report data
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