GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_2 pd-ch-ieip-irc-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492471 |
| 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 | O5 | 1.982737 |
| Pd1 | O3 | 2.156208 |
| Pd1 | O2 | 2.033404 |
| O2 | C8 | 1.267764 |
| O3 | C8 | 1.252212 |
| O4 | C6 | 1.231161 |
| O5 | C6 | 1.283738 |
| C6 | H7 | 1.110458 |
| C8 | H9 | 1.107108 |
| C10 | C13 | 1.393374 |
| C10 | H18 | 1.091976 |
| C10 | C11 | 1.394470 |
| C11 | H19 | 1.091310 |
| C11 | C12 | 1.404357 |
| C12 | H16 | 1.092137 |
| C12 | C15 | 1.404719 |
| C13 | H20 | 1.092473 |
| C13 | C14 | 1.396504 |
| C14 | C15 | 1.391861 |
| C14 | H21 | 1.092398 |
| C15 | H17 | 1.092434 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31945904 | Eh |
| Nuclear Repulsion | 954.39020866 | Eh |
| Electronic Energy | -1691.70966770 | Eh |
| One Electron Energy | -2955.07087572 | Eh |
| Two Electron Energy | 1263.36120803 | Eh |
| Potential Energy | -1389.60958347 | Eh |
| Kinetic Energy | 652.29012443 | Eh |
| Virial Ratio | 2.13035508 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.45907 | -10.87619 | 0.58288 |
| y | -2.60593 | 2.56149 | -0.04445 |
| z | -58.09375 | 57.36489 | -0.72886 |
| μ [Debye] | 2.37487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31945904 | Eh |
| Dispersion correction | -0.02432303 | Eh |
| Final Single Point Energy | -737.34378207 | Eh |
| Nuclear Repulsion | 954.39020866 | Eh |
Report data
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