GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_1 pd-ch-idpptsh-minim-INTA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492489 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H8O4Pd |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O5 | 1.968057 |
| Pd1 | C12 | 2.235264 |
| Pd1 | C11 | 2.256895 |
| Pd1 | O2 | 2.069040 |
| Pd1 | O3 | 2.131831 |
| O2 | C8 | 1.266163 |
| O3 | C8 | 1.254912 |
| O4 | C6 | 1.211378 |
| O5 | C6 | 1.298473 |
| C6 | H7 | 1.117500 |
| C8 | H9 | 1.107352 |
| C10 | C13 | 1.378953 |
| C10 | H18 | 1.091631 |
| C10 | C11 | 1.416681 |
| C11 | H19 | 1.093243 |
| C11 | C12 | 1.419535 |
| C12 | H16 | 1.092283 |
| C12 | C15 | 1.418625 |
| C13 | H20 | 1.092154 |
| C13 | C14 | 1.411514 |
| C14 | C15 | 1.378907 |
| C14 | H21 | 1.092158 |
| C15 | H17 | 1.091795 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.31956021 | Eh |
| Nuclear Repulsion | 927.30319081 | Eh |
| Electronic Energy | -1664.62275102 | Eh |
| One Electron Energy | -2900.68077595 | Eh |
| Two Electron Energy | 1236.05802493 | Eh |
| Potential Energy | -1389.59996812 | Eh |
| Kinetic Energy | 652.28040791 | Eh |
| Virial Ratio | 2.13037208 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.09649 | 1.18857 | 1.28506 |
| y | 5.26070 | -5.75234 | -0.49164 |
| z | -42.66632 | 41.34639 | -1.31993 |
| μ [Debye] | 4.84631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.31956021 | Eh |
| Dispersion correction | -0.02380578 | Eh |
| Final Single Point Energy | -737.36100773 | Eh |
| Nuclear Repulsion | 927.30319081 | Eh |
| Zero point vibrational energy | 0.15125524 | Eh |
| Total enthalpy | -737.19567267 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01852167 | Eh |
| Rotational entropy | 0.0149221 | Eh |
| Translational entropy | 0.02030161 | Eh |
| Final entropy | 0.05374539 | Eh |
| Final Gibbs free energy | -737.24941806 | Eh |
Report data
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