GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-27-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472428 |
| 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 | 1.094628 |
| C1 | C2 | 1.397928 |
| C1 | C6 | 1.392998 |
| C2 | C3 | 1.400024 |
| C2 | H18 | 1.094400 |
| C3 | C4 | 1.407928 |
| C3 | Pd7 | 1.994228 |
| C4 | C5 | 1.398065 |
| C4 | C8 | 1.503013 |
| C5 | H22 | 1.095522 |
| C5 | C6 | 1.395621 |
| C6 | H23 | 1.093793 |
| Pd7 | P16 | 2.331493 |
| Pd7 | Br30 | 2.618626 |
| Pd7 | C11 | 2.022945 |
| C8 | C9 | 1.528544 |
| C8 | H26 | 1.102163 |
| C8 | H27 | 1.101718 |
| C9 | C10 | 1.516772 |
| C9 | H28 | 1.103921 |
| C9 | H29 | 1.104289 |
| C10 | C15 | 1.405384 |
| C10 | C11 | 1.408887 |
| C11 | C12 | 1.406803 |
| C12 | C13 | 1.392880 |
| C12 | H36 | 1.093811 |
| C13 | H38 | 1.094477 |
| C13 | C14 | 1.393877 |
| C14 | H37 | 1.093976 |
| C14 | C15 | 1.389710 |
| C15 | H21 | 1.095795 |
| P16 | H19 | 1.424240 |
| P16 | H17 | 1.422293 |
| P16 | H20 | 1.423934 |
| H25 | O31 | 0.982213 |
| O31 | C32 | 1.332550 |
| C32 | O34 | 1.337283 |
| C32 | O33 | 1.199623 |
| O34 | H35 | 0.985752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.70305494 | Eh |
| Nuclear Repulsion | 2650.81128573 | Eh |
| Electronic Energy | -6499.51434067 | Eh |
| One Electron Energy | -10684.44687368 | Eh |
| Two Electron Energy | 4184.93253300 | Eh |
| Potential Energy | -7606.14130742 | Eh |
| Kinetic Energy | 3757.43825248 | Eh |
| Virial Ratio | 2.02428910 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.61308 | -57.46343 | 0.14965 |
| y | 51.77505 | -53.85379 | -2.07874 |
| z | 28.33931 | -29.07701 | -0.73770 |
| μ [Debye] | 5.61947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.70305494 | Eh |
| Dispersion correction | -0.05811878 | Eh |
| Final Single Point Energy | -3848.77451391 | Eh |
| Nuclear Repulsion | 2650.81128573 | Eh |
| Zero point vibrational energy | 0.28582911 | Eh |
| Total enthalpy | -3848.46462727 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03710907 | Eh |
| Rotational entropy | 0.01664017 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.0747897 | Eh |
| Final Gibbs free energy | -3848.53941696 | Eh |
Report data
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