GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-26-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492684 |
| 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 | 1.974756 |
| Cu1 | P19 | 2.166757 |
| Cu1 | C2 | 2.001986 |
| Cu1 | B3 | 2.055199 |
| C2 | C14 | 1.493688 |
| C2 | H17 | 1.098681 |
| C2 | C12 | 1.493643 |
| B3 | O5 | 1.384496 |
| B3 | O4 | 1.376160 |
| O4 | C6 | 1.421221 |
| O5 | C7 | 1.422526 |
| C6 | C7 | 1.531409 |
| C6 | H10 | 1.100094 |
| C6 | H11 | 1.104776 |
| C7 | H9 | 1.100254 |
| C7 | H8 | 1.103622 |
| C12 | O13 | 1.205644 |
| C12 | H18 | 1.120433 |
| C14 | H15 | 1.093759 |
| C14 | H16 | 1.097278 |
| P19 | C28 | 1.831970 |
| P19 | C20 | 1.827942 |
| P19 | C24 | 1.829484 |
| C20 | H21 | 1.099776 |
| C20 | H22 | 1.100698 |
| C20 | H23 | 1.099429 |
| C24 | H27 | 1.100793 |
| C24 | H25 | 1.099783 |
| C24 | H26 | 1.099090 |
| C28 | H29 | 1.101551 |
| C28 | H30 | 1.099389 |
| C28 | H31 | 1.099519 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76241014 | Eh |
| Nuclear Repulsion | 1487.70459495 | Eh |
| Electronic Energy | -4033.46700509 | Eh |
| One Electron Energy | -6488.31483584 | Eh |
| Two Electron Energy | 2454.84783075 | Eh |
| Potential Energy | -5081.78104608 | Eh |
| Kinetic Energy | 2536.01863594 | Eh |
| Virial Ratio | 2.00384215 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11678 | -5.88095 | 2.23583 |
| y | 12.23835 | -10.66039 | 1.57796 |
| z | 2.37958 | -2.24505 | 0.13453 |
| μ [Debye] | 6.96425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76241014 | Eh |
| Dispersion correction | -0.03390262 | Eh |
| Final Single Point Energy | -2545.79631277 | Eh |
| Nuclear Repulsion | 1487.70459495 | Eh |
| Zero point vibrational energy | 0.24758388 | Eh |
| Total enthalpy | -2545.52955495 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02789272 | Eh |
| Rotational entropy | 0.01542186 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06357435 | Eh |
| Final Gibbs free energy | -2545.5931293 | Eh |
Report data
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