GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-27-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472684 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094218 |
| C1 | C2 | 1.396770 |
| C1 | C6 | 1.392860 |
| C2 | C3 | 1.400950 |
| C2 | H18 | 1.094751 |
| C3 | C4 | 1.405491 |
| C3 | Pd7 | 2.002128 |
| C4 | C5 | 1.399871 |
| C4 | C8 | 1.499670 |
| C5 | H22 | 1.095201 |
| C5 | C6 | 1.394175 |
| C6 | H23 | 1.093572 |
| Pd7 | P16 | 2.242320 |
| Pd7 | Br30 | 2.577758 |
| Pd7 | C11 | 2.182550 |
| C8 | C9 | 1.539140 |
| C8 | H26 | 1.101171 |
| C8 | H27 | 1.098359 |
| C9 | C10 | 1.505835 |
| C9 | H28 | 1.102445 |
| C9 | H29 | 1.104023 |
| C10 | C15 | 1.394660 |
| C10 | C11 | 1.419305 |
| C11 | H25 | 1.314327 |
| C11 | C12 | 1.408050 |
| C12 | H36 | 1.094576 |
| C12 | C13 | 1.395662 |
| C13 | H38 | 1.093663 |
| C13 | C14 | 1.391962 |
| C14 | H37 | 1.094186 |
| C14 | C15 | 1.397119 |
| C15 | H21 | 1.094331 |
| P16 | H19 | 1.422375 |
| P16 | H20 | 1.419513 |
| P16 | H17 | 1.415458 |
| H25 | O31 | 1.321631 |
| O31 | C32 | 1.288038 |
| C32 | O33 | 1.217401 |
| C32 | O34 | 1.368398 |
| O34 | H35 | 0.975390 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68067158 | Eh |
| Nuclear Repulsion | 2663.43489343 | Eh |
| Electronic Energy | -6512.11556501 | Eh |
| One Electron Energy | -10710.13533826 | Eh |
| Two Electron Energy | 4198.01977325 | Eh |
| Potential Energy | -7606.11010211 | Eh |
| Kinetic Energy | 3757.42943054 | Eh |
| Virial Ratio | 2.02428555 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.43369 | -65.63263 | 1.80106 |
| y | 46.30389 | -48.92923 | -2.62533 |
| z | 21.56922 | -23.41088 | -1.84167 |
| μ [Debye] | 9.34882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68067158 | Eh |
| Dispersion correction | -0.06009904 | Eh |
| Final Single Point Energy | -3848.74077062 | Eh |
| Nuclear Repulsion | 2663.43489343 | Eh |
| Zero point vibrational energy | 0.28141186 | Eh |
| Total enthalpy | -3848.43613757 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0352665 | Eh |
| Rotational entropy | 0.01658947 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07289642 | Eh |
| Final Gibbs free energy | -3848.509034 | Eh |
Report data
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