GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-27-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472552 |
| 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 | 1.094217 |
| C1 | C2 | 1.396881 |
| C1 | C6 | 1.392721 |
| C2 | C3 | 1.400905 |
| C2 | H18 | 1.094763 |
| C3 | C4 | 1.405821 |
| C3 | Pd7 | 2.002447 |
| C4 | C5 | 1.399743 |
| C4 | C8 | 1.499999 |
| C5 | H22 | 1.095251 |
| C5 | C6 | 1.394262 |
| C6 | H23 | 1.093607 |
| Pd7 | P16 | 2.243156 |
| Pd7 | Br30 | 2.576883 |
| Pd7 | C11 | 2.183908 |
| C8 | C9 | 1.539630 |
| C8 | H26 | 1.101045 |
| C8 | H27 | 1.098496 |
| C9 | C10 | 1.505724 |
| C9 | H28 | 1.102476 |
| C9 | H29 | 1.104037 |
| C10 | C15 | 1.394401 |
| C10 | C11 | 1.419529 |
| C11 | H25 | 1.314794 |
| C11 | C12 | 1.407942 |
| C12 | H36 | 1.094565 |
| C12 | C13 | 1.395908 |
| C13 | H38 | 1.093635 |
| C13 | C14 | 1.391997 |
| C14 | H37 | 1.094297 |
| C14 | C15 | 1.397062 |
| C15 | H21 | 1.094517 |
| P16 | H19 | 1.422417 |
| P16 | H20 | 1.419727 |
| P16 | H17 | 1.415722 |
| H25 | O31 | 1.321128 |
| O31 | C32 | 1.288051 |
| C32 | O33 | 1.217424 |
| C32 | O34 | 1.368327 |
| O34 | H35 | 0.975321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68063476 | Eh |
| Nuclear Repulsion | 2664.21736533 | Eh |
| Electronic Energy | -6512.89800009 | Eh |
| One Electron Energy | -10711.70510127 | Eh |
| Two Electron Energy | 4198.80710118 | Eh |
| Potential Energy | -7606.10601484 | Eh |
| Kinetic Energy | 3757.42538008 | Eh |
| Virial Ratio | 2.02428664 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.02535 | -66.22634 | 1.79902 |
| y | 45.73814 | -48.39979 | -2.66164 |
| z | 21.93826 | -23.80472 | -1.86646 |
| μ [Debye] | 9.44390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68063476 | Eh |
| Dispersion correction | -0.0601587 | Eh |
| Final Single Point Energy | -3848.74079346 | Eh |
| Nuclear Repulsion | 2664.21736533 | Eh |
| Zero point vibrational energy | 0.28143131 | Eh |
| Total enthalpy | -3848.43616688 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03518276 | Eh |
| Rotational entropy | 0.01658798 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.0728112 | Eh |
| Final Gibbs free energy | -3848.50897808 | Eh |
Report data
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