GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_1 pd-ch-idpptsh-irc-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492487 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H8O4Pd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C11 | 2.085897 |
| Pd1 | O5 | 2.013138 |
| Pd1 | O3 | 2.142719 |
| Pd1 | O2 | 2.058168 |
| O2 | C8 | 1.266426 |
| O3 | C8 | 1.253655 |
| O4 | C6 | 1.242378 |
| O5 | C6 | 1.261670 |
| C6 | H7 | 1.109273 |
| C8 | H9 | 1.108015 |
| C10 | C13 | 1.389010 |
| C10 | C11 | 1.409819 |
| C10 | H18 | 1.092733 |
| C11 | H19 | 1.291653 |
| C11 | C12 | 1.409816 |
| C12 | H16 | 1.093671 |
| C12 | C15 | 1.390846 |
| C13 | C14 | 1.397222 |
| C13 | H20 | 1.092345 |
| C14 | H21 | 1.093016 |
| C14 | C15 | 1.395569 |
| C15 | H17 | 1.092385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31771288 | Eh |
| Nuclear Repulsion | 930.95699674 | Eh |
| Electronic Energy | -1668.27470962 | Eh |
| One Electron Energy | -2908.11325399 | Eh |
| Two Electron Energy | 1239.83854437 | Eh |
| Potential Energy | -1389.57234590 | Eh |
| Kinetic Energy | 652.25463302 | Eh |
| Virial Ratio | 2.13041391 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.38003 | 0.68059 | 0.30056 |
| y | -14.95515 | 14.66797 | -0.28717 |
| z | -64.29286 | 63.39871 | -0.89415 |
| μ [Debye] | 2.50637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31771288 | Eh |
| Dispersion correction | -0.02265396 | Eh |
| Final Single Point Energy | -737.34036683 | Eh |
| Nuclear Repulsion | 930.95699674 | Eh |
Report data
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