GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_1 pd-ch-dhs-irc-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492479 |
| 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 | 1.944357 |
| Pd1 | O5 | 2.104424 |
| Pd1 | O2 | 2.048065 |
| O2 | C8 | 1.274007 |
| O3 | C8 | 1.242425 |
| O4 | C6 | 1.320564 |
| O4 | H19 | 0.970724 |
| O5 | C6 | 1.211449 |
| C6 | H7 | 1.108268 |
| C8 | H9 | 1.110690 |
| C10 | C11 | 1.399651 |
| C10 | C13 | 1.395492 |
| C10 | H18 | 1.092733 |
| C11 | C12 | 1.401580 |
| C12 | H16 | 1.093885 |
| C12 | C15 | 1.399040 |
| C13 | C14 | 1.395724 |
| C13 | H20 | 1.093353 |
| C14 | H21 | 1.092510 |
| C14 | C15 | 1.393745 |
| C15 | H17 | 1.093620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31385936 | Eh |
| Nuclear Repulsion | 924.25062521 | Eh |
| Electronic Energy | -1661.56448457 | Eh |
| One Electron Energy | -2895.05141839 | Eh |
| Two Electron Energy | 1233.48693382 | Eh |
| Potential Energy | -1389.57557928 | Eh |
| Kinetic Energy | 652.26171992 | Eh |
| Virial Ratio | 2.13039572 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.70936 | 7.05260 | -1.65676 |
| y | -13.44092 | 12.81870 | -0.62222 |
| z | -69.26219 | 67.89574 | -1.36644 |
| μ [Debye] | 5.68317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31385936 | Eh |
| Dispersion correction | -0.02330876 | Eh |
| Final Single Point Energy | -737.33716811 | Eh |
| Nuclear Repulsion | 924.25062521 | Eh |
Report data
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