GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-2-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472497 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467723 |
| N1 | C6 | 1.455533 |
| N1 | C15 | 1.463933 |
| N1 | Sc23 | 2.246298 |
| C2 | H4 | 1.095408 |
| C2 | C5 | 1.465184 |
| C2 | H3 | 1.100097 |
| C2 | Sc23 | 2.204030 |
| C5 | C13 | 1.415813 |
| C5 | C6 | 1.428127 |
| C5 | Sc23 | 2.489140 |
| C6 | C7 | 1.403766 |
| C6 | Sc23 | 2.505486 |
| C7 | H8 | 1.090511 |
| C7 | C9 | 1.384102 |
| C9 | C11 | 1.400680 |
| C9 | H10 | 1.091422 |
| C11 | C13 | 1.382122 |
| C11 | H12 | 1.092206 |
| C13 | H14 | 1.092491 |
| C15 | H16 | 1.102746 |
| C15 | H18 | 1.102535 |
| C15 | H17 | 1.099748 |
| C19 | H22 | 1.102825 |
| C19 | H20 | 1.096099 |
| C19 | H21 | 1.099397 |
| Sc23 | C45 | 2.208119 |
| Sc23 | C43 | 2.551348 |
| Sc23 | C30 | 2.294514 |
| Sc23 | N26 | 2.187347 |
| C24 | H31 | 1.101917 |
| C24 | C25 | 1.517462 |
| C24 | N26 | 1.471968 |
| C24 | H32 | 1.106881 |
| C25 | H34 | 1.100516 |
| C25 | C27 | 1.522449 |
| C25 | H33 | 1.103775 |
| N26 | C29 | 1.473937 |
| N26 | C30 | 1.443439 |
| C27 | H36 | 1.104000 |
| C27 | H35 | 1.099949 |
| C27 | C28 | 1.522157 |
| C28 | H38 | 1.100275 |
| C28 | C29 | 1.518441 |
| C28 | H37 | 1.101480 |
| C29 | H40 | 1.107802 |
| C29 | H39 | 1.105795 |
| C30 | H42 | 1.103140 |
| C30 | H41 | 1.097549 |
| C43 | C45 | 1.414357 |
| C43 | C48 | 1.502771 |
| C43 | H44 | 1.095987 |
| C45 | H46 | 1.096825 |
| C45 | H47 | 1.097681 |
| C48 | H50 | 1.100776 |
| C48 | H49 | 1.098937 |
| C48 | H51 | 1.101472 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18038796 | Eh |
| Nuclear Repulsion | 2190.90234767 | Eh |
| Electronic Energy | -3763.08273563 | Eh |
| One Electron Energy | -6475.24160274 | Eh |
| Two Electron Energy | 2712.15886711 | Eh |
| Potential Energy | -3133.97269806 | Eh |
| Kinetic Energy | 1561.79231010 | Eh |
| Virial Ratio | 2.00665138 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42376 | -2.72359 | -0.29983 |
| y | -13.64666 | 12.74065 | -0.90601 |
| z | 6.07555 | -5.03531 | 1.04024 |
| μ [Debye] | 3.58821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18038796 | Eh |
| Dispersion correction | -0.06566195 | Eh |
| Final Single Point Energy | -1572.24604991 | Eh |
| Nuclear Repulsion | 2190.90234767 | Eh |
| Zero point vibrational energy | 0.45103748 | Eh |
| Total enthalpy | -1571.77169267 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03378558 | Eh |
| Rotational entropy | 0.01619678 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07049834 | Eh |
| Final Gibbs free energy | -1571.84219101 | Eh |
Report data
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