GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-26-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472791 |
| 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 | 1.974682 |
| Cu1 | P19 | 2.166796 |
| Cu1 | C2 | 2.001906 |
| Cu1 | B3 | 2.055215 |
| C2 | C14 | 1.493690 |
| C2 | H17 | 1.098670 |
| C2 | C12 | 1.493693 |
| B3 | O5 | 1.384735 |
| B3 | O4 | 1.376077 |
| O4 | C6 | 1.421170 |
| O5 | C7 | 1.422516 |
| C6 | C7 | 1.531188 |
| C6 | H10 | 1.100097 |
| C6 | H11 | 1.104794 |
| C7 | H9 | 1.100268 |
| C7 | H8 | 1.103670 |
| C12 | O13 | 1.205681 |
| C12 | H18 | 1.120407 |
| C14 | H15 | 1.093779 |
| C14 | H16 | 1.097284 |
| P19 | C28 | 1.831971 |
| P19 | C20 | 1.827908 |
| P19 | C24 | 1.829518 |
| C20 | H21 | 1.099771 |
| C20 | H22 | 1.100693 |
| C20 | H23 | 1.099450 |
| C24 | H27 | 1.100791 |
| C24 | H25 | 1.099784 |
| C24 | H26 | 1.099071 |
| C28 | H29 | 1.101551 |
| C28 | H30 | 1.099381 |
| C28 | H31 | 1.099528 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.75843663 | Eh |
| Nuclear Repulsion | 1481.16586481 | Eh |
| Electronic Energy | -4026.92430144 | Eh |
| One Electron Energy | -6475.25713798 | Eh |
| Two Electron Energy | 2448.33283653 | Eh |
| Potential Energy | -5081.77656091 | Eh |
| Kinetic Energy | 2536.01812428 | Eh |
| Virial Ratio | 2.00384079 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.10751 | -5.87424 | 2.23327 |
| y | 12.24265 | -10.66812 | 1.57453 |
| z | 2.40678 | -2.28115 | 0.12563 |
| μ [Debye] | 6.95284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.75843663 | Eh |
| Dispersion correction | -0.03391499 | Eh |
| Final Single Point Energy | -2545.79631118 | Eh |
| Nuclear Repulsion | 1481.16586481 | Eh |
| Zero point vibrational energy | 0.24696047 | Eh |
| Total enthalpy | -2545.52542774 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02940853 | Eh |
| Rotational entropy | 0.01544056 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06510886 | Eh |
| Final Gibbs free energy | -2545.5905366 | Eh |
Report data
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