GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-26-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472338 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974761 |
| Cu1 | P19 | 2.166809 |
| Cu1 | C2 | 2.002026 |
| Cu1 | B3 | 2.055367 |
| C2 | C14 | 1.493668 |
| C2 | H17 | 1.098674 |
| C2 | C12 | 1.493641 |
| B3 | O5 | 1.384678 |
| B3 | O4 | 1.376091 |
| O4 | C6 | 1.421219 |
| O5 | C7 | 1.422569 |
| C6 | C7 | 1.531212 |
| C6 | H10 | 1.100093 |
| C6 | H11 | 1.104801 |
| C7 | H9 | 1.100258 |
| C7 | H8 | 1.103658 |
| C12 | O13 | 1.205672 |
| C12 | H18 | 1.120431 |
| C14 | H15 | 1.093765 |
| C14 | H16 | 1.097263 |
| P19 | C28 | 1.831957 |
| P19 | C20 | 1.827877 |
| P19 | C24 | 1.829541 |
| C20 | H21 | 1.099773 |
| C20 | H22 | 1.100694 |
| C20 | H23 | 1.099447 |
| C24 | H27 | 1.100800 |
| C24 | H25 | 1.099782 |
| C24 | H26 | 1.099076 |
| C28 | H29 | 1.101550 |
| C28 | H30 | 1.099376 |
| C28 | H31 | 1.099530 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.75705173 | Eh |
| Nuclear Repulsion | 1473.06242795 | Eh |
| Electronic Energy | -4018.81947968 | Eh |
| One Electron Energy | -6459.20051099 | Eh |
| Two Electron Energy | 2440.38103131 | Eh |
| Potential Energy | -5081.56769776 | Eh |
| Kinetic Energy | 2535.81064603 | Eh |
| Virial Ratio | 2.00392238 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.01153 | -5.78817 | 2.22336 |
| y | 12.24503 | -10.65887 | 1.58616 |
| z | 2.69064 | -2.50844 | 0.18219 |
| μ [Debye] | 6.95749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.75705173 | Eh |
| Dispersion correction | -0.03390801 | Eh |
| Final Single Point Energy | -2545.79631437 | Eh |
| Nuclear Repulsion | 1473.06242795 | Eh |
| Zero point vibrational energy | 0.24758834 | Eh |
| Total enthalpy | -2545.52793087 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02788252 | Eh |
| Rotational entropy | 0.01542163 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06356392 | Eh |
| Final Gibbs free energy | -2545.5866393 | Eh |
Report data
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