GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_1 pd-ch-nebtsh-irc-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492461 |
| 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 | 1.943829 |
| Pd1 | O5 | 2.104936 |
| Pd1 | O2 | 2.048602 |
| O2 | C8 | 1.273981 |
| O3 | C8 | 1.242471 |
| O4 | C6 | 1.320608 |
| O4 | H19 | 0.970745 |
| O5 | C6 | 1.211493 |
| C6 | H7 | 1.108288 |
| C8 | H9 | 1.110678 |
| C10 | C11 | 1.399732 |
| C10 | C13 | 1.395541 |
| C10 | H18 | 1.092757 |
| C11 | C12 | 1.401542 |
| C12 | H16 | 1.093864 |
| C12 | C15 | 1.399030 |
| C13 | C14 | 1.395743 |
| C13 | H20 | 1.093365 |
| C14 | H21 | 1.092520 |
| C14 | C15 | 1.393751 |
| C15 | H17 | 1.093614 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31383274 | Eh |
| Nuclear Repulsion | 924.36750557 | Eh |
| Electronic Energy | -1661.68133830 | Eh |
| One Electron Energy | -2895.28140241 | Eh |
| Two Electron Energy | 1233.60006411 | Eh |
| Potential Energy | -1389.57510031 | Eh |
| Kinetic Energy | 652.26126757 | Eh |
| Virial Ratio | 2.13039647 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.85677 | 10.14478 | -1.71199 |
| y | -14.05115 | 13.41249 | -0.63866 |
| z | -68.77302 | 67.48202 | -1.29101 |
| μ [Debye] | 5.68675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31383274 | Eh |
| Dispersion correction | -0.02332055 | Eh |
| Final Single Point Energy | -737.33715328 | Eh |
| Nuclear Repulsion | 924.36750557 | Eh |
Report data
This HTML file
