GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-2-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492663 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C18H30N2Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467705 |
| N1 | C6 | 1.455540 |
| N1 | C15 | 1.463945 |
| N1 | Sc23 | 2.246272 |
| C2 | H4 | 1.095397 |
| C2 | C5 | 1.465205 |
| C2 | H3 | 1.100089 |
| C2 | Sc23 | 2.203947 |
| C5 | C13 | 1.415816 |
| C5 | C6 | 1.428101 |
| C5 | Sc23 | 2.489262 |
| C6 | C7 | 1.403761 |
| C6 | Sc23 | 2.505695 |
| C7 | H8 | 1.090502 |
| C7 | C9 | 1.384118 |
| C9 | C11 | 1.400666 |
| C9 | H10 | 1.091426 |
| C11 | C13 | 1.382134 |
| C11 | H12 | 1.092231 |
| C13 | H14 | 1.092483 |
| C15 | H16 | 1.102753 |
| C15 | H18 | 1.102582 |
| C15 | H17 | 1.099790 |
| C19 | H22 | 1.102815 |
| C19 | H20 | 1.096108 |
| C19 | H21 | 1.099368 |
| Sc23 | C45 | 2.208049 |
| Sc23 | C43 | 2.551331 |
| Sc23 | C30 | 2.294574 |
| Sc23 | N26 | 2.187359 |
| C24 | H31 | 1.101947 |
| C24 | C25 | 1.517446 |
| C24 | N26 | 1.471989 |
| C24 | H32 | 1.106930 |
| C25 | H34 | 1.100531 |
| C25 | C27 | 1.522479 |
| C25 | H33 | 1.103815 |
| N26 | C29 | 1.473959 |
| N26 | C30 | 1.443457 |
| C27 | H36 | 1.104024 |
| C27 | H35 | 1.099935 |
| C27 | C28 | 1.522166 |
| C28 | H38 | 1.100304 |
| C28 | C29 | 1.518440 |
| C28 | H37 | 1.101521 |
| C29 | H40 | 1.107818 |
| C29 | H39 | 1.105751 |
| C30 | H42 | 1.103162 |
| C30 | H41 | 1.097568 |
| C43 | C45 | 1.414378 |
| C43 | C48 | 1.502816 |
| C43 | H44 | 1.095956 |
| C45 | H46 | 1.096836 |
| C45 | H47 | 1.097687 |
| C48 | H50 | 1.100813 |
| C48 | H49 | 1.098892 |
| C48 | H51 | 1.101498 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18038677 | Eh |
| Nuclear Repulsion | 2190.89918171 | Eh |
| Electronic Energy | -3763.07956848 | Eh |
| One Electron Energy | -6475.23556825 | Eh |
| Two Electron Energy | 2712.15599978 | Eh |
| Potential Energy | -3133.97229704 | Eh |
| Kinetic Energy | 1561.79191027 | Eh |
| Virial Ratio | 2.00665164 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42434 | -2.72375 | -0.29941 |
| y | -13.64396 | 12.73818 | -0.90578 |
| z | 6.08011 | -5.03918 | 1.04093 |
| μ [Debye] | 3.58890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18038677 | Eh |
| Dispersion correction | -0.06566247 | Eh |
| Final Single Point Energy | -1572.24604924 | Eh |
| Nuclear Repulsion | 2190.89918171 | Eh |
| Zero point vibrational energy | 0.4510365 | Eh |
| Total enthalpy | -1571.77169522 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03377939 | Eh |
| Rotational entropy | 0.0161968 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07049216 | Eh |
| Final Gibbs free energy | -1571.84218738 | Eh |
Report data
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