GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-28-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472655 |
| 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 | 1.391120 |
| C1 | H11 | 1.092908 |
| C1 | C6 | 1.399505 |
| C2 | C3 | 1.403857 |
| C2 | H12 | 1.093608 |
| C3 | N17 | 1.372455 |
| C3 | C4 | 1.414091 |
| C4 | Pd7 | 2.117806 |
| C4 | C5 | 1.403068 |
| C5 | C6 | 1.394355 |
| C5 | H9 | 1.093839 |
| C6 | H10 | 1.092055 |
| Pd7 | I29 | 2.669017 |
| Pd7 | N20 | 2.132623 |
| Pd7 | P13 | 2.280871 |
| C8 | N20 | 1.332572 |
| C8 | C19 | 1.518692 |
| C8 | H28 | 1.099043 |
| P13 | C16 | 1.825021 |
| P13 | C15 | 1.825710 |
| P13 | C14 | 1.824143 |
| C14 | H33 | 1.099623 |
| C14 | H34 | 1.099357 |
| C14 | H35 | 1.100918 |
| C15 | H30 | 1.098754 |
| C15 | H31 | 1.100643 |
| C15 | H32 | 1.098651 |
| C16 | H36 | 1.100897 |
| C16 | H38 | 1.099591 |
| C16 | H37 | 1.098928 |
| N17 | C19 | 1.447459 |
| N17 | H18 | 1.009251 |
| C19 | H27 | 1.103251 |
| C19 | H26 | 1.104548 |
| N20 | O21 | 1.371958 |
| O21 | C22 | 1.409645 |
| C22 | H23 | 1.102352 |
| C22 | H25 | 1.101937 |
| C22 | H24 | 1.097770 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52353096 | Eh |
| Nuclear Repulsion | 2096.05163245 | Eh |
| Electronic Energy | -3515.57516342 | Eh |
| One Electron Energy | -6276.68343221 | Eh |
| Two Electron Energy | 2761.10826880 | Eh |
| Potential Energy | -2567.27514741 | Eh |
| Kinetic Energy | 1147.75161645 | Eh |
| Virial Ratio | 2.23678635 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.87303 | -158.62566 | 2.24737 |
| y | 136.24587 | -135.01201 | 1.23386 |
| z | -24.88970 | 25.13787 | 0.24817 |
| μ [Debye] | 6.54712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52353096 | Eh |
| Dispersion correction | -0.05574434 | Eh |
| Final Single Point Energy | -1419.5792753 | Eh |
| Nuclear Repulsion | 2096.05163245 | Eh |
| Zero point vibrational energy | 0.30588473 | Eh |
| Total enthalpy | -1419.25054929 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03426867 | Eh |
| Rotational entropy | 0.01642442 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07176385 | Eh |
| Final Gibbs free energy | -1419.32231314 | Eh |
Report data
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