GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-27-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472654 |
| 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 | C6 | 1.392972 |
| C1 | H24 | 1.093786 |
| C1 | C2 | 1.396894 |
| C2 | H18 | 1.094668 |
| C2 | C3 | 1.402723 |
| C3 | C4 | 1.405775 |
| C3 | Pd7 | 2.007806 |
| C4 | C8 | 1.498266 |
| C4 | C5 | 1.402608 |
| C5 | C6 | 1.393386 |
| C5 | H22 | 1.094965 |
| C6 | H23 | 1.094858 |
| Pd7 | P16 | 2.219183 |
| Pd7 | Br30 | 2.561503 |
| Pd7 | C11 | 2.279648 |
| C8 | H26 | 1.101823 |
| C8 | C9 | 1.535182 |
| C8 | H27 | 1.099830 |
| C9 | C10 | 1.504443 |
| C9 | H28 | 1.103508 |
| C9 | H29 | 1.103612 |
| C10 | C15 | 1.395351 |
| C10 | C11 | 1.415287 |
| C11 | H25 | 1.199055 |
| C11 | C12 | 1.403377 |
| C12 | H36 | 1.093022 |
| C12 | C13 | 1.392836 |
| C13 | H38 | 1.093132 |
| C13 | C14 | 1.392002 |
| C14 | H37 | 1.094179 |
| C14 | C15 | 1.394891 |
| C15 | H21 | 1.093764 |
| P16 | H20 | 1.419730 |
| P16 | H19 | 1.418180 |
| P16 | H17 | 1.415571 |
| O31 | C32 | 1.270185 |
| C32 | O33 | 1.230544 |
| C32 | O34 | 1.376459 |
| O34 | H35 | 0.972030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68019433 | Eh |
| Nuclear Repulsion | 2663.70953559 | Eh |
| Electronic Energy | -6512.38972992 | Eh |
| One Electron Energy | -10711.15402965 | Eh |
| Two Electron Energy | 4198.76429973 | Eh |
| Potential Energy | -7606.12859032 | Eh |
| Kinetic Energy | 3757.44839598 | Eh |
| Virial Ratio | 2.02428025 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.11140 | -66.15283 | 1.95857 |
| y | 43.55561 | -45.43885 | -1.88324 |
| z | 22.64417 | -24.80860 | -2.16443 |
| μ [Debye] | 8.82972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68019433 | Eh |
| Dispersion correction | -0.05981122 | Eh |
| Final Single Point Energy | -3848.74000555 | Eh |
| Nuclear Repulsion | 2663.70953559 | Eh |
| Zero point vibrational energy | 0.28412814 | Eh |
| Total enthalpy | -3848.43291987 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03486304 | Eh |
| Rotational entropy | 0.01658527 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07248876 | Eh |
| Final Gibbs free energy | -3848.50540863 | Eh |
Report data
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