GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-26-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472821 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974935 |
| Cu1 | P19 | 2.167000 |
| Cu1 | C2 | 2.002019 |
| Cu1 | B3 | 2.055302 |
| C2 | C14 | 1.493349 |
| C2 | H17 | 1.098674 |
| C2 | C12 | 1.493490 |
| B3 | O5 | 1.384529 |
| B3 | O4 | 1.376165 |
| O4 | C6 | 1.421329 |
| O5 | C7 | 1.422611 |
| C6 | C7 | 1.531216 |
| C6 | H10 | 1.100085 |
| C6 | H11 | 1.104798 |
| C7 | H9 | 1.100255 |
| C7 | H8 | 1.103644 |
| C12 | O13 | 1.205705 |
| C12 | H18 | 1.120440 |
| C14 | H15 | 1.093737 |
| C14 | H16 | 1.097260 |
| P19 | C28 | 1.832013 |
| P19 | C20 | 1.827951 |
| P19 | C24 | 1.829513 |
| C20 | H21 | 1.099778 |
| C20 | H22 | 1.100698 |
| C20 | H23 | 1.099417 |
| C24 | H27 | 1.100790 |
| C24 | H25 | 1.099785 |
| C24 | H26 | 1.099078 |
| C28 | H29 | 1.101555 |
| C28 | H30 | 1.099383 |
| C28 | H31 | 1.099521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.70098364 | Eh |
| Nuclear Repulsion | 1437.45325122 | Eh |
| Electronic Energy | -3983.15423486 | Eh |
| One Electron Energy | -6388.59546266 | Eh |
| Two Electron Energy | 2405.44122780 | Eh |
| Potential Energy | -5081.91735891 | Eh |
| Kinetic Energy | 2536.21637527 | Eh |
| Virial Ratio | 2.00373967 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.20196 | -5.95734 | 2.24463 |
| y | 12.16275 | -10.60735 | 1.55540 |
| z | 2.54742 | -2.38695 | 0.16047 |
| μ [Debye] | 6.95329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.70098364 | Eh |
| Dispersion correction | -0.03392751 | Eh |
| Final Single Point Energy | -2545.79631222 | Eh |
| Nuclear Repulsion | 1437.45325122 | Eh |
| Zero point vibrational energy | 0.24462528 | Eh |
| Total enthalpy | -2545.47288407 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02135473 | Eh |
| Rotational entropy | 0.01556756 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.05718205 | Eh |
| Final Gibbs free energy | -2545.53006612 | Eh |
Report data
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