GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-27-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472492 |
| 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 | 1.094212 |
| C1 | C2 | 1.396945 |
| C1 | C6 | 1.392662 |
| C2 | C3 | 1.400957 |
| C2 | H18 | 1.094787 |
| C3 | C4 | 1.405876 |
| C3 | Pd7 | 2.003021 |
| C4 | C5 | 1.399648 |
| C4 | C8 | 1.499989 |
| C5 | H22 | 1.095245 |
| C5 | C6 | 1.394338 |
| C6 | H23 | 1.093602 |
| Pd7 | P16 | 2.243005 |
| Pd7 | Br30 | 2.576190 |
| Pd7 | C11 | 2.184276 |
| C8 | C9 | 1.539864 |
| C8 | H26 | 1.101033 |
| C8 | H27 | 1.098534 |
| C9 | C10 | 1.505714 |
| C9 | H28 | 1.102469 |
| C9 | H29 | 1.104029 |
| C10 | C15 | 1.394363 |
| C10 | C11 | 1.419392 |
| C11 | H25 | 1.312126 |
| C11 | C12 | 1.407816 |
| C12 | H36 | 1.094559 |
| C12 | C13 | 1.395836 |
| C13 | H38 | 1.093624 |
| C13 | C14 | 1.391995 |
| C14 | H37 | 1.094290 |
| C14 | C15 | 1.397066 |
| C15 | H21 | 1.094506 |
| P16 | H19 | 1.422040 |
| P16 | H20 | 1.420004 |
| P16 | H17 | 1.415716 |
| H25 | O31 | 1.324608 |
| O31 | C32 | 1.287724 |
| C32 | O33 | 1.217592 |
| C32 | O34 | 1.368526 |
| O34 | H35 | 0.975262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68056713 | Eh |
| Nuclear Repulsion | 2664.33414016 | Eh |
| Electronic Energy | -6513.01470729 | Eh |
| One Electron Energy | -10711.93843103 | Eh |
| Two Electron Energy | 4198.92372375 | Eh |
| Potential Energy | -7606.10608592 | Eh |
| Kinetic Energy | 3757.42551880 | Eh |
| Virial Ratio | 2.02428659 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.56921 | -66.74993 | 1.81928 |
| y | 45.53543 | -48.23041 | -2.69498 |
| z | 21.04718 | -22.92610 | -1.87892 |
| μ [Debye] | 9.54548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68056713 | Eh |
| Dispersion correction | -0.06019725 | Eh |
| Final Single Point Energy | -3848.74076438 | Eh |
| Nuclear Repulsion | 2664.33414016 | Eh |
| Zero point vibrational energy | 0.28143917 | Eh |
| Total enthalpy | -3848.43611877 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03519412 | Eh |
| Rotational entropy | 0.01658745 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07282202 | Eh |
| Final Gibbs free energy | -3848.50894079 | Eh |
Report data
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