GENERAL INFO
| Title: | /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-minim_INTB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492476 |
| 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 | C11 | 1.949423 |
| Pd1 | O5 | 2.089217 |
| Pd1 | O2 | 2.042730 |
| O2 | C8 | 1.274776 |
| O3 | C8 | 1.242183 |
| O4 | C6 | 1.294755 |
| O4 | H19 | 0.990317 |
| O5 | C6 | 1.222930 |
| C6 | H7 | 1.103790 |
| C8 | H9 | 1.110436 |
| C10 | C11 | 1.401898 |
| C10 | C13 | 1.396602 |
| C10 | H18 | 1.092950 |
| C11 | C12 | 1.402870 |
| C12 | H16 | 1.093685 |
| C12 | C15 | 1.395439 |
| C13 | C14 | 1.393954 |
| C13 | H20 | 1.093063 |
| C14 | H21 | 1.092477 |
| C14 | C15 | 1.394487 |
| C15 | H17 | 1.093125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -737.33937383 | Eh |
| Nuclear Repulsion | 923.79519325 | Eh |
| Electronic Energy | -1661.13456709 | Eh |
| One Electron Energy | -2893.78581438 | Eh |
| Two Electron Energy | 1232.65124729 | Eh |
| Potential Energy | -1389.60670753 | Eh |
| Kinetic Energy | 652.26733370 | Eh |
| Virial Ratio | 2.13042511 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.07341 | 5.86827 | -1.20515 |
| y | -12.05992 | 11.76889 | -0.29103 |
| z | -68.25177 | 67.22272 | -1.02904 |
| μ [Debye] | 4.09538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -737.33937383 | Eh |
| Dispersion correction | -0.0232761 | Eh |
| Final Single Point Energy | -737.36406735 | Eh |
| Nuclear Repulsion | 923.79519325 | Eh |
| Zero point vibrational energy | 0.1517215 | Eh |
| Total enthalpy | -737.19819113 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01857217 | Eh |
| Rotational entropy | 0.01514398 | Eh |
| Translational entropy | 0.02030161 | Eh |
| Final entropy | 0.05401776 | Eh |
| Final Gibbs free energy | -737.25220889 | Eh |
Report data
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