GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_2 pd-ch-idpptsh-minim-RCT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492493 |
| 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 | O4 | 2.065071 |
| Pd1 | O5 | 2.062130 |
| Pd1 | C8 | 2.395418 |
| Pd1 | O3 | 2.055677 |
| Pd1 | O2 | 2.055193 |
| O2 | C8 | 1.260786 |
| O3 | C8 | 1.261030 |
| O4 | C6 | 1.260445 |
| O5 | C6 | 1.260783 |
| C6 | H7 | 1.106289 |
| C8 | H9 | 1.105578 |
| C10 | C13 | 1.394637 |
| C10 | C11 | 1.394602 |
| C10 | H18 | 1.092245 |
| C11 | H19 | 1.092602 |
| C11 | C12 | 1.396723 |
| C12 | H16 | 1.092421 |
| C12 | C15 | 1.394358 |
| C13 | H20 | 1.092588 |
| C13 | C14 | 1.394738 |
| C14 | C15 | 1.395133 |
| C14 | H21 | 1.093063 |
| C15 | H17 | 1.092230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.32990574 | Eh |
| Nuclear Repulsion | 945.29053642 | Eh |
| Electronic Energy | -1682.62044216 | Eh |
| One Electron Energy | -2936.63474155 | Eh |
| Two Electron Energy | 1254.01429939 | Eh |
| Potential Energy | -1389.59378538 | Eh |
| Kinetic Energy | 652.26387964 | Eh |
| Virial Ratio | 2.13041658 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.36575 | -13.31552 | 0.05022 |
| y | -10.85885 | 10.82995 | -0.02891 |
| z | -73.93934 | 73.70258 | -0.23676 |
| μ [Debye] | 0.61955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.32990574 | Eh |
| Dispersion correction | -0.0235626 | Eh |
| Final Single Point Energy | -737.35569129 | Eh |
| Nuclear Repulsion | 945.29053642 | Eh |
| Zero point vibrational energy | 0.15098451 | Eh |
| Total enthalpy | -737.19012797 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02048278 | Eh |
| Rotational entropy | 0.01499156 | Eh |
| Translational entropy | 0.02030161 | Eh |
| Final entropy | 0.05577595 | Eh |
| Final Gibbs free energy | -737.24590392 | Eh |
Report data
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