GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-26-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501378 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C8H17BCuO3P |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974750 |
| Cu1 | P19 | 2.166795 |
| Cu1 | C2 | 2.001987 |
| Cu1 | B3 | 2.055284 |
| C2 | C14 | 1.493591 |
| C2 | H17 | 1.098680 |
| C2 | C12 | 1.493645 |
| B3 | O5 | 1.384644 |
| B3 | O4 | 1.376094 |
| O4 | C6 | 1.421233 |
| O5 | C7 | 1.422546 |
| C6 | C7 | 1.531211 |
| C6 | H10 | 1.100094 |
| C6 | H11 | 1.104792 |
| C7 | H9 | 1.100261 |
| C7 | H8 | 1.103662 |
| C12 | O13 | 1.205677 |
| C12 | H18 | 1.120425 |
| C14 | H15 | 1.093759 |
| C14 | H16 | 1.097278 |
| P19 | C28 | 1.831975 |
| P19 | C20 | 1.827904 |
| P19 | C24 | 1.829500 |
| C20 | H21 | 1.099776 |
| C20 | H22 | 1.100693 |
| C20 | H23 | 1.099431 |
| C24 | H27 | 1.100791 |
| C24 | H25 | 1.099783 |
| C24 | H26 | 1.099081 |
| C28 | H29 | 1.101549 |
| C28 | H30 | 1.099385 |
| C28 | H31 | 1.099524 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76240177 | Eh |
| Nuclear Repulsion | 1487.80046008 | Eh |
| Electronic Energy | -4033.56286185 | Eh |
| One Electron Energy | -6488.50604410 | Eh |
| Two Electron Energy | 2454.94318225 | Eh |
| Potential Energy | -5081.78096021 | Eh |
| Kinetic Energy | 2536.01855844 | Eh |
| Virial Ratio | 2.00384218 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.12502 | -5.88973 | 2.23529 |
| y | 12.23899 | -10.66447 | 1.57452 |
| z | 2.35488 | -2.23357 | 0.12130 |
| μ [Debye] | 6.95653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76240177 | Eh |
| Dispersion correction | -0.0339106 | Eh |
| Final Single Point Energy | -2545.79631238 | Eh |
| Nuclear Repulsion | 1487.80046008 | Eh |
| Zero point vibrational energy | 0.24758791 | Eh |
| Total enthalpy | -2545.5295531 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02788546 | Eh |
| Rotational entropy | 0.01542154 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06356678 | Eh |
| Final Gibbs free energy | -2545.59311988 | Eh |
Report data
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