GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_3 pd-ch-qci-irc-3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492505 |
| 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 | 1.944309 |
| Pd1 | O5 | 2.105200 |
| Pd1 | O2 | 2.050072 |
| Pd1 | O3 | 2.289503 |
| O2 | C8 | 1.273754 |
| O3 | C8 | 1.242501 |
| O4 | C6 | 1.320893 |
| O4 | H19 | 0.971066 |
| O5 | C6 | 1.211777 |
| C6 | H7 | 1.108191 |
| C8 | H9 | 1.110826 |
| C10 | C11 | 1.399653 |
| C10 | C13 | 1.395312 |
| C10 | H18 | 1.092934 |
| C11 | C12 | 1.401695 |
| C12 | H16 | 1.093673 |
| C12 | C15 | 1.399133 |
| C13 | C14 | 1.395573 |
| C13 | H20 | 1.093083 |
| C14 | H21 | 1.092557 |
| C14 | C15 | 1.393743 |
| C15 | H17 | 1.094072 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31384359 | Eh |
| Nuclear Repulsion | 924.37127382 | Eh |
| Electronic Energy | -1661.68511741 | Eh |
| One Electron Energy | -2895.29071746 | Eh |
| Two Electron Energy | 1233.60560005 | Eh |
| Potential Energy | -1389.57328773 | Eh |
| Kinetic Energy | 652.25944414 | Eh |
| Virial Ratio | 2.13039964 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.98456 | 11.23943 | -1.74512 |
| y | -11.96431 | 11.40869 | -0.55561 |
| z | -68.84963 | 67.56709 | -1.28255 |
| μ [Debye] | 5.68311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31384359 | Eh |
| Dispersion correction | -0.02331063 | Eh |
| Final Single Point Energy | -737.33715423 | Eh |
| Nuclear Repulsion | 924.37127382 | Eh |
Report data
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