GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-irc-3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492475 |
| 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 | 1.944382 |
| Pd1 | O5 | 2.104409 |
| Pd1 | O2 | 2.048234 |
| O2 | C8 | 1.273997 |
| O3 | C8 | 1.242438 |
| O4 | C6 | 1.320556 |
| O4 | H19 | 0.970718 |
| O5 | C6 | 1.211455 |
| C6 | H7 | 1.108266 |
| C8 | H9 | 1.110685 |
| C10 | C11 | 1.399655 |
| C10 | C13 | 1.395498 |
| C10 | H18 | 1.092731 |
| C11 | C12 | 1.401603 |
| C12 | H16 | 1.093881 |
| C12 | C15 | 1.399035 |
| C13 | C14 | 1.395722 |
| C13 | H20 | 1.093354 |
| C14 | H21 | 1.092512 |
| C14 | C15 | 1.393743 |
| C15 | H17 | 1.093623 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31386193 | Eh |
| Nuclear Repulsion | 924.24430327 | Eh |
| Electronic Energy | -1661.55816520 | Eh |
| One Electron Energy | -2895.03901537 | Eh |
| Two Electron Energy | 1233.48085018 | Eh |
| Potential Energy | -1389.57541382 | Eh |
| Kinetic Energy | 652.26155189 | Eh |
| Virial Ratio | 2.13039602 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.06952 | 7.40333 | -1.66619 |
| y | -12.95014 | 12.34763 | -0.60251 |
| z | -69.29932 | 67.93617 | -1.36315 |
| μ [Debye] | 5.68215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31386193 | Eh |
| Dispersion correction | -0.02330691 | Eh |
| Final Single Point Energy | -737.33716884 | Eh |
| Nuclear Repulsion | 924.24430327 | Eh |
Report data
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