GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-1-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492608 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C24H37N3Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.334008 |
| N1 | C16 | 1.463398 |
| N1 | C20 | 1.473481 |
| N1 | C7 | 1.446291 |
| N2 | Sc45 | 2.389392 |
| N2 | C41 | 1.467742 |
| N2 | C28 | 1.443127 |
| N2 | C37 | 1.472355 |
| C3 | Sc45 | 2.249350 |
| C3 | C6 | 1.462074 |
| C3 | H5 | 1.097398 |
| C3 | H4 | 1.098430 |
| C6 | C7 | 1.425497 |
| C6 | C14 | 1.416017 |
| C7 | C8 | 1.402864 |
| C8 | H9 | 1.090170 |
| C8 | C10 | 1.386600 |
| C10 | H11 | 1.091535 |
| C10 | C12 | 1.400738 |
| C12 | C14 | 1.383521 |
| C12 | H13 | 1.092338 |
| C14 | H15 | 1.092504 |
| C16 | H18 | 1.097068 |
| C16 | H17 | 1.103145 |
| C16 | H19 | 1.096408 |
| C20 | H22 | 1.097317 |
| C20 | H21 | 1.093970 |
| C20 | H23 | 1.102879 |
| C24 | Sc45 | 2.431601 |
| C24 | C27 | 1.482252 |
| C24 | H25 | 1.098223 |
| C24 | H26 | 1.098464 |
| C24 | H64 | 1.394172 |
| C27 | C28 | 1.424217 |
| C27 | C35 | 1.412189 |
| C28 | C29 | 1.404032 |
| C29 | C31 | 1.385895 |
| C29 | H30 | 1.089294 |
| C31 | C33 | 1.398103 |
| C31 | H32 | 1.091609 |
| C33 | H34 | 1.092177 |
| C33 | C35 | 1.384587 |
| C35 | H36 | 1.092898 |
| C37 | H38 | 1.097906 |
| C37 | H39 | 1.093647 |
| C37 | H40 | 1.102913 |
| C41 | H44 | 1.103484 |
| C41 | H42 | 1.093449 |
| C41 | H43 | 1.097480 |
| Sc45 | H64 | 1.900094 |
| Sc45 | C52 | 2.285692 |
| Sc45 | N48 | 2.246722 |
| C46 | N48 | 1.470213 |
| C46 | H53 | 1.100491 |
| C46 | H54 | 1.108333 |
| C46 | C47 | 1.518161 |
| C47 | H55 | 1.102338 |
| C47 | C49 | 1.522963 |
| C47 | H56 | 1.100913 |
| N48 | C51 | 1.471966 |
| N48 | C52 | 1.458888 |
| C49 | H58 | 1.103816 |
| C49 | C50 | 1.522785 |
| C49 | H57 | 1.100312 |
| C50 | H59 | 1.104101 |
| C50 | H60 | 1.100479 |
| C50 | C51 | 1.515446 |
| C51 | H62 | 1.107635 |
| C51 | H61 | 1.097299 |
| C52 | H65 | 1.101550 |
| C52 | H63 | 1.098433 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26749584 | Eh |
| Nuclear Repulsion | 3437.87831796 | Eh |
| Electronic Energy | -5297.14581380 | Eh |
| One Electron Energy | -9345.69087189 | Eh |
| Two Electron Energy | 4048.54505808 | Eh |
| Potential Energy | -3704.96243963 | Eh |
| Kinetic Energy | 1845.69494379 | Eh |
| Virial Ratio | 2.00735363 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81788 | 7.24286 | 0.42498 |
| y | -10.31957 | 9.70176 | -0.61781 |
| z | 2.81729 | -2.22228 | 0.59500 |
| μ [Debye] | 2.43314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26749584 | Eh |
| Dispersion correction | -0.09747276 | Eh |
| Final Single Point Energy | -1859.3649686 | Eh |
| Nuclear Repulsion | 3437.87831796 | Eh |
| Zero point vibrational energy | 0.57179754 | Eh |
| Total enthalpy | -1858.76430979 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04284871 | Eh |
| Rotational entropy | 0.01677773 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08050478 | Eh |
| Final Gibbs free energy | -1858.84481457 | Eh |
Report data
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