GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/NEB_TS_H_ccnv/nebtsh_ccnv_run_2 pd-ch-nebtsh_ccnv-run-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501365 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C8H8O4Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O5 | 2.003898 |
| Pd1 | C12 | 2.217783 |
| Pd1 | C11 | 2.211078 |
| Pd1 | O2 | 1.994775 |
| O2 | C8 | 1.288381 |
| O3 | C8 | 1.225950 |
| O4 | C6 | 1.229060 |
| O5 | C6 | 1.287917 |
| C6 | H7 | 1.110589 |
| C8 | H9 | 1.111484 |
| C10 | C13 | 1.377147 |
| C10 | H18 | 1.091683 |
| C10 | C11 | 1.418508 |
| C11 | C12 | 1.426950 |
| C11 | H19 | 1.092465 |
| C12 | H16 | 1.093455 |
| C12 | C15 | 1.418303 |
| C13 | H20 | 1.092146 |
| C13 | C14 | 1.413403 |
| C14 | C15 | 1.376349 |
| C14 | H21 | 1.092191 |
| C15 | H17 | 1.091725 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31323212 | Eh |
| Nuclear Repulsion | 930.19902643 | Eh |
| Electronic Energy | -1667.51225855 | Eh |
| One Electron Energy | -2906.52454570 | Eh |
| Two Electron Energy | 1239.01228714 | Eh |
| Potential Energy | -1389.62693535 | Eh |
| Kinetic Energy | 652.31370323 | Eh |
| Virial Ratio | 2.13030468 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.38558 | -21.09918 | 0.28640 |
| y | -1.76444 | 1.46679 | -0.29765 |
| z | -33.73541 | 31.89370 | -1.84171 |
| μ [Debye] | 4.79755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31323212 | Eh |
| Dispersion correction | -0.02395917 | Eh |
| Final Single Point Energy | -737.35404045 | Eh |
| Nuclear Repulsion | 930.19902643 | Eh |
| Zero point vibrational energy | 0.15076877 | Eh |
| Total enthalpy | -737.17362003 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01452182 | Eh |
| Rotational entropy | 0.01508829 | Eh |
| Translational entropy | 0.02030161 | Eh |
| Final entropy | 0.04991172 | Eh |
| Final Gibbs free energy | -737.22353176 | Eh |
Report data
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