GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-26-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472427 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 2.042995 |
| Cu1 | B3 | 2.035160 |
| Cu1 | C2 | 2.018326 |
| Cu1 | P19 | 2.237033 |
| C2 | C14 | 1.401740 |
| C2 | H17 | 1.095503 |
| C2 | C12 | 1.472002 |
| B3 | O4 | 1.375836 |
| B3 | O5 | 1.394764 |
| O4 | C6 | 1.417520 |
| O5 | C7 | 1.420961 |
| C6 | H11 | 1.104317 |
| C6 | H10 | 1.101044 |
| C6 | C7 | 1.533473 |
| C7 | H9 | 1.101482 |
| C7 | H8 | 1.103618 |
| C12 | H18 | 1.126060 |
| C12 | O13 | 1.206398 |
| C14 | H15 | 1.093150 |
| C14 | H16 | 1.096477 |
| P19 | C20 | 1.826752 |
| P19 | C24 | 1.827132 |
| P19 | C28 | 1.833437 |
| C20 | H22 | 1.101046 |
| C20 | H23 | 1.100608 |
| C20 | H21 | 1.099763 |
| C24 | H27 | 1.100907 |
| C24 | H25 | 1.099637 |
| C24 | H26 | 1.099292 |
| C28 | H29 | 1.101487 |
| C28 | H31 | 1.099964 |
| C28 | H30 | 1.099772 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.77792237 | Eh |
| Nuclear Repulsion | 1477.38564492 | Eh |
| Electronic Energy | -4023.16356729 | Eh |
| One Electron Energy | -6468.14234027 | Eh |
| Two Electron Energy | 2444.97877298 | Eh |
| Potential Energy | -5081.79119227 | Eh |
| Kinetic Energy | 2536.01326990 | Eh |
| Virial Ratio | 2.00385039 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.00732 | -10.29980 | 2.70752 |
| y | 9.20490 | -8.53649 | 0.66842 |
| z | 4.16398 | -4.07345 | 0.09053 |
| μ [Debye] | 7.09233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.77792237 | Eh |
| Dispersion correction | -0.03226578 | Eh |
| Final Single Point Energy | -2545.81926505 | Eh |
| Nuclear Repulsion | 1477.38564492 | Eh |
| Zero point vibrational energy | 0.24808244 | Eh |
| Total enthalpy | -2545.55105651 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03000463 | Eh |
| Rotational entropy | 0.01555522 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06581962 | Eh |
| Final Gibbs free energy | -2545.61687612 | Eh |
Report data
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