GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-27-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472774 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094220 |
| C1 | C2 | 1.396872 |
| C1 | C6 | 1.392745 |
| C2 | C3 | 1.400892 |
| C2 | H18 | 1.094749 |
| C3 | C4 | 1.405831 |
| C3 | Pd7 | 2.002082 |
| C4 | C5 | 1.399766 |
| C4 | C8 | 1.500046 |
| C5 | H22 | 1.095252 |
| C5 | C6 | 1.394250 |
| C6 | H23 | 1.093610 |
| Pd7 | P16 | 2.243295 |
| Pd7 | Br30 | 2.577414 |
| Pd7 | C11 | 2.183780 |
| C8 | C9 | 1.539516 |
| C8 | H26 | 1.101055 |
| C8 | H27 | 1.098481 |
| C9 | C10 | 1.505668 |
| C9 | H28 | 1.102479 |
| C9 | H29 | 1.104039 |
| C10 | C15 | 1.394408 |
| C10 | C11 | 1.419599 |
| C11 | H25 | 1.315488 |
| C11 | C12 | 1.407976 |
| C12 | H36 | 1.094569 |
| C12 | C13 | 1.395856 |
| C13 | H38 | 1.093637 |
| C13 | C14 | 1.391934 |
| C14 | H37 | 1.094298 |
| C14 | C15 | 1.397041 |
| C15 | H21 | 1.094520 |
| P16 | H19 | 1.422487 |
| P16 | H20 | 1.419713 |
| P16 | H17 | 1.415657 |
| H25 | O31 | 1.320368 |
| O31 | C32 | 1.288122 |
| C32 | O33 | 1.217385 |
| C32 | O34 | 1.368306 |
| O34 | H35 | 0.975354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.67488622 | Eh |
| Nuclear Repulsion | 2677.50651578 | Eh |
| Electronic Energy | -6526.18140200 | Eh |
| One Electron Energy | -10738.66707554 | Eh |
| Two Electron Energy | 4212.48567354 | Eh |
| Potential Energy | -7606.00930914 | Eh |
| Kinetic Energy | 3757.33442291 | Eh |
| Virial Ratio | 2.02430991 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.92454 | -66.13367 | 1.79086 |
| y | 45.87221 | -48.52740 | -2.65519 |
| z | 21.86920 | -23.71715 | -1.84795 |
| μ [Debye] | 9.39852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.67488622 | Eh |
| Dispersion correction | -0.06015726 | Eh |
| Final Single Point Energy | -3848.74079492 | Eh |
| Nuclear Repulsion | 2677.50651578 | Eh |
| Zero point vibrational energy | 0.28083287 | Eh |
| Total enthalpy | -3848.4319049 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03550932 | Eh |
| Rotational entropy | 0.01655923 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.073109 | Eh |
| Final Gibbs free energy | -3848.5050139 | Eh |
Report data
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