GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-28-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472613 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391004 |
| C1 | H11 | 1.092927 |
| C1 | C6 | 1.399693 |
| C2 | C3 | 1.403721 |
| C2 | H12 | 1.093597 |
| C3 | N17 | 1.372569 |
| C3 | C4 | 1.413885 |
| C4 | C5 | 1.403167 |
| C4 | Pd7 | 2.117268 |
| C5 | C6 | 1.394460 |
| C5 | H9 | 1.093913 |
| C6 | H10 | 1.092081 |
| Pd7 | I29 | 2.668333 |
| Pd7 | N20 | 2.134373 |
| Pd7 | P13 | 2.279771 |
| C8 | N20 | 1.332188 |
| C8 | C19 | 1.518919 |
| C8 | H28 | 1.099087 |
| P13 | C16 | 1.824723 |
| P13 | C15 | 1.825980 |
| P13 | C14 | 1.823986 |
| C14 | H34 | 1.099478 |
| C14 | H33 | 1.099668 |
| C14 | H35 | 1.100852 |
| C15 | H30 | 1.098804 |
| C15 | H31 | 1.100725 |
| C15 | H32 | 1.098787 |
| C16 | H36 | 1.100887 |
| C16 | H38 | 1.099530 |
| C16 | H37 | 1.098765 |
| N17 | C19 | 1.447415 |
| N17 | H18 | 1.009291 |
| C19 | H27 | 1.103265 |
| C19 | H26 | 1.104617 |
| N20 | O21 | 1.372005 |
| O21 | C22 | 1.409680 |
| C22 | H23 | 1.102378 |
| C22 | H25 | 1.101869 |
| C22 | H24 | 1.097791 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52354696 | Eh |
| Nuclear Repulsion | 2096.20156418 | Eh |
| Electronic Energy | -3515.72511114 | Eh |
| One Electron Energy | -6276.97409520 | Eh |
| Two Electron Energy | 2761.24898406 | Eh |
| Potential Energy | -2567.27278690 | Eh |
| Kinetic Energy | 1147.74923994 | Eh |
| Virial Ratio | 2.23678892 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.53964 | -158.28242 | 2.25721 |
| y | 136.86623 | -135.61006 | 1.25618 |
| z | -27.35593 | 27.58114 | 0.22521 |
| μ [Debye] | 6.59092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52354696 | Eh |
| Dispersion correction | -0.05578533 | Eh |
| Final Single Point Energy | -1419.57933229 | Eh |
| Nuclear Repulsion | 2096.20156418 | Eh |
| Zero point vibrational energy | 0.30593975 | Eh |
| Total enthalpy | -1419.25059366 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03406145 | Eh |
| Rotational entropy | 0.0164247 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07155692 | Eh |
| Final Gibbs free energy | -1419.32215058 | Eh |
Report data
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