GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-2-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501348 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C18H30N2Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467711 |
| N1 | C6 | 1.455540 |
| N1 | C15 | 1.463946 |
| N1 | Sc23 | 2.246265 |
| C2 | H4 | 1.095397 |
| C2 | C5 | 1.465204 |
| C2 | H3 | 1.100088 |
| C2 | Sc23 | 2.203946 |
| C5 | C13 | 1.415816 |
| C5 | C6 | 1.428101 |
| C5 | Sc23 | 2.489251 |
| C6 | C7 | 1.403761 |
| C6 | Sc23 | 2.505674 |
| C7 | H8 | 1.090499 |
| C7 | C9 | 1.384119 |
| C9 | C11 | 1.400663 |
| C9 | H10 | 1.091427 |
| C11 | C13 | 1.382135 |
| C11 | H12 | 1.092231 |
| C13 | H14 | 1.092479 |
| C15 | H16 | 1.102752 |
| C15 | H18 | 1.102584 |
| C15 | H17 | 1.099790 |
| C19 | H22 | 1.102816 |
| C19 | H20 | 1.096110 |
| C19 | H21 | 1.099370 |
| Sc23 | C45 | 2.208051 |
| Sc23 | C43 | 2.551336 |
| Sc23 | C30 | 2.294571 |
| Sc23 | N26 | 2.187365 |
| C24 | H31 | 1.101948 |
| C24 | C25 | 1.517443 |
| C24 | N26 | 1.471989 |
| C24 | H32 | 1.106934 |
| C25 | H34 | 1.100530 |
| C25 | C27 | 1.522476 |
| C25 | H33 | 1.103816 |
| N26 | C29 | 1.473957 |
| N26 | C30 | 1.443458 |
| C27 | H36 | 1.104025 |
| C27 | H35 | 1.099932 |
| C27 | C28 | 1.522164 |
| C28 | H38 | 1.100300 |
| C28 | C29 | 1.518434 |
| C28 | H37 | 1.101521 |
| C29 | H40 | 1.107818 |
| C29 | H39 | 1.105749 |
| C30 | H42 | 1.103167 |
| C30 | H41 | 1.097574 |
| C43 | C45 | 1.414375 |
| C43 | C48 | 1.502823 |
| C43 | H44 | 1.095954 |
| C45 | H46 | 1.096834 |
| C45 | H47 | 1.097687 |
| C48 | H50 | 1.100815 |
| C48 | H49 | 1.098895 |
| C48 | H51 | 1.101507 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18038704 | Eh |
| Nuclear Repulsion | 2190.89962562 | Eh |
| Electronic Energy | -3763.08001266 | Eh |
| One Electron Energy | -6475.23641701 | Eh |
| Two Electron Energy | 2712.15640434 | Eh |
| Potential Energy | -3133.97227155 | Eh |
| Kinetic Energy | 1561.79188451 | Eh |
| Virial Ratio | 2.00665166 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42569 | -2.72530 | -0.29962 |
| y | -13.64425 | 12.73818 | -0.90607 |
| z | 6.07949 | -5.03892 | 1.04057 |
| μ [Debye] | 3.58882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18038704 | Eh |
| Dispersion correction | -0.06566254 | Eh |
| Final Single Point Energy | -1572.24604958 | Eh |
| Nuclear Repulsion | 2190.89962562 | Eh |
| Zero point vibrational energy | 0.45103658 | Eh |
| Total enthalpy | -1571.77169571 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03377884 | Eh |
| Rotational entropy | 0.0161968 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07049161 | Eh |
| Final Gibbs free energy | -1571.84218732 | Eh |
Report data
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