GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-28-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492659 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391005 |
| C1 | H11 | 1.092928 |
| C1 | C6 | 1.399697 |
| C2 | C3 | 1.403736 |
| C2 | H12 | 1.093597 |
| C3 | N17 | 1.372524 |
| C3 | C4 | 1.413913 |
| C4 | C5 | 1.403168 |
| C4 | Pd7 | 2.117343 |
| C5 | C6 | 1.394459 |
| C5 | H9 | 1.093917 |
| C6 | H10 | 1.092081 |
| Pd7 | I29 | 2.668229 |
| Pd7 | N20 | 2.134565 |
| Pd7 | P13 | 2.279582 |
| C8 | N20 | 1.332125 |
| C8 | C19 | 1.518907 |
| C8 | H28 | 1.099084 |
| P13 | C16 | 1.824702 |
| P13 | C15 | 1.825966 |
| P13 | C14 | 1.823976 |
| C14 | H34 | 1.099487 |
| C14 | H33 | 1.099663 |
| C14 | H35 | 1.100851 |
| C15 | H30 | 1.098802 |
| C15 | H31 | 1.100723 |
| C15 | H32 | 1.098795 |
| C16 | H36 | 1.100884 |
| C16 | H38 | 1.099531 |
| C16 | H37 | 1.098762 |
| N17 | C19 | 1.447367 |
| N17 | H18 | 1.009278 |
| C19 | H27 | 1.103270 |
| C19 | H26 | 1.104624 |
| N20 | O21 | 1.372010 |
| O21 | C22 | 1.409692 |
| C22 | H23 | 1.102383 |
| C22 | H25 | 1.101863 |
| C22 | H24 | 1.097791 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52354850 | Eh |
| Nuclear Repulsion | 2096.17422018 | Eh |
| Electronic Energy | -3515.69776867 | Eh |
| One Electron Energy | -6276.92011373 | Eh |
| Two Electron Energy | 2761.22234505 | Eh |
| Potential Energy | -2567.27252849 | Eh |
| Kinetic Energy | 1147.74897999 | Eh |
| Virial Ratio | 2.23678920 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.37540 | -158.12037 | 2.25502 |
| y | 136.80154 | -135.54122 | 1.26031 |
| z | -28.64869 | 28.86235 | 0.21366 |
| μ [Debye] | 6.58869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.5235485 | Eh |
| Dispersion correction | -0.05578461 | Eh |
| Final Single Point Energy | -1419.57933311 | Eh |
| Nuclear Repulsion | 2096.17422018 | Eh |
| Zero point vibrational energy | 0.30593687 | Eh |
| Total enthalpy | -1419.25059592 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0340649 | Eh |
| Rotational entropy | 0.01642474 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.0715604 | Eh |
| Final Gibbs free energy | -1419.32215632 | Eh |
Report data
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