GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/GSM_EV_ES/reaction_27 reaction-27-gsm-reoptTS-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472905 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094218 |
| C1 | C2 | 1.396868 |
| C1 | C6 | 1.392738 |
| C2 | C3 | 1.400897 |
| C2 | H18 | 1.094753 |
| C3 | C4 | 1.405833 |
| C3 | Pd7 | 2.002173 |
| C4 | C5 | 1.399760 |
| C4 | C8 | 1.500038 |
| C5 | H22 | 1.095252 |
| C5 | C6 | 1.394247 |
| C6 | H23 | 1.093607 |
| Pd7 | P16 | 2.243322 |
| Pd7 | Br30 | 2.577359 |
| Pd7 | C11 | 2.183816 |
| C8 | C9 | 1.539525 |
| C8 | H26 | 1.101049 |
| C8 | H27 | 1.098476 |
| C9 | C10 | 1.505680 |
| C9 | H28 | 1.102480 |
| C9 | H29 | 1.104039 |
| C10 | C15 | 1.394399 |
| C10 | C11 | 1.419577 |
| C11 | H25 | 1.315262 |
| C11 | C12 | 1.407973 |
| C12 | H36 | 1.094566 |
| C12 | C13 | 1.395854 |
| C13 | H38 | 1.093637 |
| C13 | C14 | 1.391955 |
| C14 | H37 | 1.094297 |
| C14 | C15 | 1.397049 |
| C15 | H21 | 1.094518 |
| P16 | H19 | 1.422508 |
| P16 | H20 | 1.419680 |
| P16 | H17 | 1.415687 |
| H25 | O31 | 1.320345 |
| O31 | C32 | 1.288136 |
| C32 | O33 | 1.217373 |
| C32 | O34 | 1.368295 |
| O34 | H35 | 0.975346 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68064412 | Eh |
| Nuclear Repulsion | 2664.21426153 | Eh |
| Electronic Energy | -6512.89490564 | Eh |
| One Electron Energy | -10711.69885057 | Eh |
| Two Electron Energy | 4198.80394493 | Eh |
| Potential Energy | -7606.10665431 | Eh |
| Kinetic Energy | 3757.42601020 | Eh |
| Virial Ratio | 2.02428648 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.08047 | -66.29964 | 1.78083 |
| y | 45.50898 | -48.16838 | -2.65940 |
| z | 22.09112 | -23.95552 | -1.86440 |
| μ [Debye] | 9.41487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68064412 | Eh |
| Dispersion correction | -0.0601499 | Eh |
| Final Single Point Energy | -3848.74079402 | Eh |
| Nuclear Repulsion | 2664.21426153 | Eh |
Report data
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