GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_2 pd-ch-dhs-irc-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492483 |
| 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 | 2.085218 |
| Pd1 | O5 | 2.013060 |
| Pd1 | O3 | 2.143358 |
| Pd1 | O2 | 2.057937 |
| O2 | C8 | 1.266483 |
| O3 | C8 | 1.253600 |
| O4 | C6 | 1.242312 |
| O5 | C6 | 1.261860 |
| C6 | H7 | 1.109196 |
| C8 | H9 | 1.108022 |
| C10 | C13 | 1.389044 |
| C10 | C11 | 1.409673 |
| C10 | H18 | 1.092691 |
| C11 | H19 | 1.292605 |
| C11 | C12 | 1.409873 |
| C12 | H16 | 1.093674 |
| C12 | C15 | 1.390841 |
| C13 | C14 | 1.397203 |
| C13 | H20 | 1.092356 |
| C14 | H21 | 1.093014 |
| C14 | C15 | 1.395566 |
| C15 | H17 | 1.092394 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31770974 | Eh |
| Nuclear Repulsion | 931.02492519 | Eh |
| Electronic Energy | -1668.34263493 | Eh |
| One Electron Energy | -2908.24197120 | Eh |
| Two Electron Energy | 1239.89933627 | Eh |
| Potential Energy | -1389.57176828 | Eh |
| Kinetic Energy | 652.25405854 | Eh |
| Virial Ratio | 2.13041491 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.13041 | -1.79701 | 0.33340 |
| y | -15.07369 | 14.78217 | -0.29152 |
| z | -64.24007 | 63.35630 | -0.88377 |
| μ [Debye] | 2.51264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31770974 | Eh |
| Dispersion correction | -0.02265979 | Eh |
| Final Single Point Energy | -737.34036953 | Eh |
| Nuclear Repulsion | 931.02492519 | Eh |
Report data
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