GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-27-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472744 |
| 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 | 1.094148 |
| C1 | C2 | 1.397032 |
| C1 | C6 | 1.392846 |
| C2 | C3 | 1.400948 |
| C2 | H18 | 1.094737 |
| C3 | C4 | 1.405735 |
| C3 | Pd7 | 2.002574 |
| C4 | C5 | 1.399700 |
| C4 | C8 | 1.499721 |
| C5 | H22 | 1.095413 |
| C5 | C6 | 1.393948 |
| C6 | H23 | 1.093609 |
| Pd7 | P16 | 2.243085 |
| Pd7 | Br30 | 2.577484 |
| Pd7 | C11 | 2.184624 |
| C8 | C9 | 1.539095 |
| C8 | H26 | 1.100978 |
| C8 | H27 | 1.098427 |
| C9 | C10 | 1.506145 |
| C9 | H28 | 1.102729 |
| C9 | H29 | 1.104093 |
| C10 | C15 | 1.394635 |
| C10 | C11 | 1.419790 |
| C11 | H25 | 1.314654 |
| C11 | C12 | 1.407942 |
| C12 | H36 | 1.094693 |
| C12 | C13 | 1.395838 |
| C13 | H38 | 1.093680 |
| C13 | C14 | 1.392144 |
| C14 | H37 | 1.094342 |
| C14 | C15 | 1.397132 |
| C15 | H21 | 1.094549 |
| P16 | H19 | 1.422302 |
| P16 | H20 | 1.419560 |
| P16 | H17 | 1.415545 |
| H25 | O31 | 1.321110 |
| O31 | C32 | 1.288113 |
| C32 | O33 | 1.217321 |
| C32 | O34 | 1.368126 |
| O34 | H35 | 0.975393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68066522 | Eh |
| Nuclear Repulsion | 2663.53736918 | Eh |
| Electronic Energy | -6512.21803440 | Eh |
| One Electron Energy | -10710.35008271 | Eh |
| Two Electron Energy | 4198.13204831 | Eh |
| Potential Energy | -7606.10544772 | Eh |
| Kinetic Energy | 3757.42478251 | Eh |
| Virial Ratio | 2.02428682 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.52450 | -65.74023 | 1.78426 |
| y | 46.77215 | -49.39877 | -2.62663 |
| z | 21.10387 | -22.93602 | -1.83215 |
| μ [Debye] | 9.31823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68066522 | Eh |
| Dispersion correction | -0.06011099 | Eh |
| Final Single Point Energy | -3848.7407762 | Eh |
| Nuclear Repulsion | 2663.53736918 | Eh |
| Zero point vibrational energy | 0.28139773 | Eh |
| Total enthalpy | -3848.43616146 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03524925 | Eh |
| Rotational entropy | 0.01658924 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07287894 | Eh |
| Final Gibbs free energy | -3848.50904041 | Eh |
Report data
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