GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-26-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472491 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H17BCuO3P |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | C14 | 1.974844 |
| Cu1 | P19 | 2.167283 |
| Cu1 | C2 | 2.002134 |
| Cu1 | B3 | 2.055421 |
| C2 | C14 | 1.493323 |
| C2 | H17 | 1.098675 |
| C2 | C12 | 1.493506 |
| B3 | O5 | 1.384429 |
| B3 | O4 | 1.376183 |
| O4 | C6 | 1.421293 |
| O5 | C7 | 1.422539 |
| C6 | C7 | 1.531363 |
| C6 | H10 | 1.100095 |
| C6 | H11 | 1.104771 |
| C7 | H9 | 1.100266 |
| C7 | H8 | 1.103628 |
| C12 | O13 | 1.205707 |
| C12 | H18 | 1.120438 |
| C14 | H15 | 1.093749 |
| C14 | H16 | 1.097258 |
| P19 | C28 | 1.832047 |
| P19 | C20 | 1.827925 |
| P19 | C24 | 1.829474 |
| C20 | H21 | 1.099786 |
| C20 | H22 | 1.100688 |
| C20 | H23 | 1.099401 |
| C24 | H27 | 1.100779 |
| C24 | H25 | 1.099791 |
| C24 | H26 | 1.099082 |
| C28 | H30 | 1.099394 |
| C28 | H29 | 1.101553 |
| C28 | H31 | 1.099514 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2545.76238024 | Eh |
| Nuclear Repulsion | 1487.97735600 | Eh |
| Electronic Energy | -4033.73973624 | Eh |
| One Electron Energy | -6488.85664215 | Eh |
| Two Electron Energy | 2455.11690592 | Eh |
| Potential Energy | -5081.78000066 | Eh |
| Kinetic Energy | 2536.01762042 | Eh |
| Virial Ratio | 2.00384254 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.09892 | -5.86765 | 2.23127 |
| y | 12.29653 | -10.71863 | 1.57790 |
| z | 2.26978 | -2.14293 | 0.12685 |
| μ [Debye] | 6.95378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2545.76238024 | Eh |
| Dispersion correction | -0.03393051 | Eh |
| Final Single Point Energy | -2545.79631075 | Eh |
| Nuclear Repulsion | 1487.977356 | Eh |
| Zero point vibrational energy | 0.24758873 | Eh |
| Total enthalpy | -2545.52954991 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02787906 | Eh |
| Rotational entropy | 0.01542091 | Eh |
| Translational entropy | 0.02025977 | Eh |
| Final entropy | 0.06355974 | Eh |
| Final Gibbs free energy | -2545.59310965 | Eh |
Report data
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