GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-26-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492653 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C8H17BCuO3P |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974842 |
| Cu1 | P19 | 2.166966 |
| Cu1 | C2 | 2.002045 |
| Cu1 | B3 | 2.055378 |
| C2 | C14 | 1.493392 |
| C2 | H17 | 1.098663 |
| C2 | C12 | 1.493616 |
| B3 | O5 | 1.384609 |
| B3 | O4 | 1.376054 |
| O4 | C6 | 1.421294 |
| O5 | C7 | 1.422616 |
| C6 | C7 | 1.531281 |
| C6 | H10 | 1.100088 |
| C6 | H11 | 1.104790 |
| C7 | H9 | 1.100257 |
| C7 | H8 | 1.103648 |
| C12 | O13 | 1.205693 |
| C12 | H18 | 1.120433 |
| C14 | H15 | 1.093759 |
| C14 | H16 | 1.097259 |
| P19 | C28 | 1.832008 |
| P19 | C20 | 1.827894 |
| P19 | C24 | 1.829519 |
| C20 | H21 | 1.099777 |
| C20 | H22 | 1.100693 |
| C20 | H23 | 1.099432 |
| C24 | H27 | 1.100790 |
| C24 | H25 | 1.099786 |
| C24 | H26 | 1.099075 |
| C28 | H29 | 1.101552 |
| C28 | H30 | 1.099382 |
| C28 | H31 | 1.099525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76238832 | Eh |
| Nuclear Repulsion | 1487.95471443 | Eh |
| Electronic Energy | -4033.71710275 | Eh |
| One Electron Energy | -6488.81391315 | Eh |
| Two Electron Energy | 2455.09681041 | Eh |
| Potential Energy | -5081.78038637 | Eh |
| Kinetic Energy | 2536.01799805 | Eh |
| Virial Ratio | 2.00384240 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.12602 | -5.89131 | 2.23471 |
| y | 12.23247 | -10.66275 | 1.56973 |
| z | 2.44367 | -2.30853 | 0.13514 |
| μ [Debye] | 6.94997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76238832 | Eh |
| Dispersion correction | -0.03392384 | Eh |
| Final Single Point Energy | -2545.79631215 | Eh |
| Nuclear Repulsion | 1487.95471443 | Eh |
| Zero point vibrational energy | 0.24759049 | Eh |
| Total enthalpy | -2545.52955273 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02787652 | Eh |
| Rotational entropy | 0.01542102 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06355731 | Eh |
| Final Gibbs free energy | -2545.59311004 | Eh |
Report data
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