GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/NEB_TS_H/nebtsh_run_2 pd-ch-nebtsh-irc-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492465 |
| 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 | O4 | 2.271346 |
| Pd1 | O5 | 2.009483 |
| Pd1 | O2 | 1.984555 |
| O2 | C8 | 1.281318 |
| O3 | C8 | 1.234796 |
| O4 | C6 | 1.241473 |
| O5 | C6 | 1.277426 |
| C6 | H7 | 1.108529 |
| C8 | H9 | 1.109297 |
| C10 | C13 | 1.389602 |
| C10 | H18 | 1.091848 |
| C10 | C11 | 1.400978 |
| C11 | C12 | 1.408907 |
| C11 | H19 | 1.092656 |
| C12 | H16 | 1.092848 |
| C12 | C15 | 1.402003 |
| C13 | H20 | 1.092284 |
| C13 | C14 | 1.399818 |
| C14 | C15 | 1.389491 |
| C14 | H21 | 1.092609 |
| C15 | H17 | 1.091498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31910325 | Eh |
| Nuclear Repulsion | 960.27713590 | Eh |
| Electronic Energy | -1697.59623915 | Eh |
| One Electron Energy | -2966.79241984 | Eh |
| Two Electron Energy | 1269.19618069 | Eh |
| Potential Energy | -1389.59948999 | Eh |
| Kinetic Energy | 652.28038674 | Eh |
| Virial Ratio | 2.13037141 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.19293 | -21.13025 | 0.06268 |
| y | -6.56504 | 6.46956 | -0.09548 |
| z | -54.21203 | 53.27981 | -0.93222 |
| μ [Debye] | 2.38723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31910325 | Eh |
| Dispersion correction | -0.02475618 | Eh |
| Final Single Point Energy | -737.34385943 | Eh |
| Nuclear Repulsion | 960.2771359 | Eh |
Report data
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