GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_1 pd-ch-qci-irc-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492498 |
| 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 | 2.085660 |
| Pd1 | O5 | 2.013213 |
| Pd1 | O3 | 2.141891 |
| Pd1 | O2 | 2.059270 |
| O2 | C8 | 1.266465 |
| O3 | C8 | 1.253749 |
| O4 | C6 | 1.241908 |
| O5 | C6 | 1.262529 |
| C6 | H7 | 1.109024 |
| C8 | H9 | 1.107964 |
| C10 | C13 | 1.389020 |
| C10 | H18 | 1.092539 |
| C10 | C11 | 1.409473 |
| C11 | H19 | 1.289423 |
| C11 | C12 | 1.409552 |
| C12 | C15 | 1.390673 |
| C12 | H16 | 1.093553 |
| C13 | H20 | 1.092283 |
| C13 | C14 | 1.397180 |
| C14 | C15 | 1.395587 |
| C14 | H21 | 1.093089 |
| C15 | H17 | 1.092212 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31768808 | Eh |
| Nuclear Repulsion | 930.96733853 | Eh |
| Electronic Energy | -1668.28502661 | Eh |
| One Electron Energy | -2908.11174140 | Eh |
| Two Electron Energy | 1239.82671479 | Eh |
| Potential Energy | -1389.57289943 | Eh |
| Kinetic Energy | 652.25521135 | Eh |
| Virial Ratio | 2.13041287 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.71313 | 2.98927 | 0.27614 |
| y | -14.56583 | 14.27308 | -0.29275 |
| z | -64.51001 | 63.59639 | -0.91362 |
| μ [Debye] | 2.53754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31768808 | Eh |
| Dispersion correction | -0.02266543 | Eh |
| Final Single Point Energy | -737.34035352 | Eh |
| Nuclear Repulsion | 930.96733853 | Eh |
Report data
This HTML file
