GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-27-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472714 |
| 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 | 1.396864 |
| C1 | C6 | 1.392735 |
| C2 | C3 | 1.400919 |
| C2 | H18 | 1.094754 |
| C3 | C4 | 1.405808 |
| C3 | Pd7 | 2.002121 |
| C4 | C5 | 1.399765 |
| C4 | C8 | 1.499992 |
| C5 | H22 | 1.095253 |
| C5 | C6 | 1.394241 |
| C6 | H23 | 1.093607 |
| Pd7 | P16 | 2.243358 |
| Pd7 | Br30 | 2.577558 |
| Pd7 | C11 | 2.183876 |
| C8 | C9 | 1.539478 |
| C8 | H26 | 1.101052 |
| C8 | H27 | 1.098465 |
| C9 | C10 | 1.505722 |
| C9 | H28 | 1.102483 |
| C9 | H29 | 1.104032 |
| C10 | C15 | 1.394387 |
| C10 | C11 | 1.419584 |
| C11 | H25 | 1.315226 |
| C11 | C12 | 1.408009 |
| C12 | H36 | 1.094554 |
| C12 | C13 | 1.395863 |
| C13 | H38 | 1.093635 |
| C13 | C14 | 1.391977 |
| C14 | H37 | 1.094297 |
| C14 | C15 | 1.397035 |
| C15 | H21 | 1.094518 |
| P16 | H19 | 1.422524 |
| P16 | H20 | 1.419669 |
| P16 | H17 | 1.415671 |
| H25 | O31 | 1.320530 |
| O31 | C32 | 1.288117 |
| C32 | O33 | 1.217344 |
| C32 | O34 | 1.368348 |
| O34 | H35 | 0.975325 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68065231 | Eh |
| Nuclear Repulsion | 2664.12171618 | Eh |
| Electronic Energy | -6512.80236848 | Eh |
| One Electron Energy | -10711.51264561 | Eh |
| Two Electron Energy | 4198.71027713 | Eh |
| Potential Energy | -7606.10664188 | Eh |
| Kinetic Energy | 3757.42598957 | Eh |
| Virial Ratio | 2.02428648 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.97315 | -66.19172 | 1.78143 |
| y | 45.66375 | -48.31238 | -2.64863 |
| z | 21.91396 | -23.78939 | -1.87543 |
| μ [Debye] | 9.41013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68065231 | Eh |
| Dispersion correction | -0.06014207 | Eh |
| Final Single Point Energy | -3848.74079438 | Eh |
| Nuclear Repulsion | 2664.12171618 | Eh |
| Zero point vibrational energy | 0.28142975 | Eh |
| Total enthalpy | -3848.43616964 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03518768 | Eh |
| Rotational entropy | 0.01658824 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07281637 | Eh |
| Final Gibbs free energy | -3848.50898601 | Eh |
Report data
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