GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-2-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492600 |
| 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 | 1.467725 |
| N1 | C6 | 1.455577 |
| N1 | C15 | 1.463973 |
| N1 | Sc23 | 2.246255 |
| C2 | H4 | 1.095322 |
| C2 | C5 | 1.465246 |
| C2 | H3 | 1.099912 |
| C2 | Sc23 | 2.203733 |
| C5 | C13 | 1.415795 |
| C5 | C6 | 1.428064 |
| C5 | Sc23 | 2.489536 |
| C6 | C7 | 1.403748 |
| C6 | Sc23 | 2.506054 |
| C7 | H8 | 1.090494 |
| C7 | C9 | 1.384128 |
| C9 | C11 | 1.400642 |
| C9 | H10 | 1.091429 |
| C11 | C13 | 1.382148 |
| C11 | H12 | 1.092230 |
| C13 | H14 | 1.092469 |
| C15 | H16 | 1.102752 |
| C15 | H18 | 1.102586 |
| C15 | H17 | 1.099775 |
| C19 | H22 | 1.102793 |
| C19 | H20 | 1.096181 |
| C19 | H21 | 1.099414 |
| Sc23 | C45 | 2.207949 |
| Sc23 | C43 | 2.551277 |
| Sc23 | C30 | 2.294553 |
| Sc23 | N26 | 2.187448 |
| C24 | H31 | 1.101962 |
| C24 | C25 | 1.517434 |
| C24 | N26 | 1.472019 |
| C24 | H32 | 1.106959 |
| C25 | H34 | 1.100547 |
| C25 | C27 | 1.522516 |
| C25 | H33 | 1.103862 |
| N26 | C29 | 1.473999 |
| N26 | C30 | 1.443449 |
| C27 | H36 | 1.104057 |
| C27 | H35 | 1.099921 |
| C27 | C28 | 1.522167 |
| C28 | H38 | 1.100348 |
| C28 | C29 | 1.518421 |
| C28 | H37 | 1.101575 |
| C29 | H40 | 1.107842 |
| C29 | H39 | 1.105679 |
| C30 | H42 | 1.103146 |
| C30 | H41 | 1.097548 |
| C43 | C45 | 1.414347 |
| C43 | C48 | 1.502858 |
| C43 | H44 | 1.095918 |
| C45 | H46 | 1.096810 |
| C45 | H47 | 1.097669 |
| C48 | H50 | 1.100871 |
| C48 | H49 | 1.098765 |
| C48 | H51 | 1.101327 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18039480 | Eh |
| Nuclear Repulsion | 2190.79303450 | Eh |
| Electronic Energy | -3762.97342930 | Eh |
| One Electron Energy | -6475.02585297 | Eh |
| Two Electron Energy | 2712.05242367 | Eh |
| Potential Energy | -3133.97300417 | Eh |
| Kinetic Energy | 1561.79260937 | Eh |
| Virial Ratio | 2.00665119 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42601 | -2.72586 | -0.29985 |
| y | -13.64688 | 12.74077 | -0.90611 |
| z | 6.06860 | -5.02740 | 1.04120 |
| μ [Debye] | 3.59020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.1803948 | Eh |
| Dispersion correction | -0.06565522 | Eh |
| Final Single Point Energy | -1572.24605002 | Eh |
| Nuclear Repulsion | 2190.7930345 | Eh |
| Zero point vibrational energy | 0.45103362 | Eh |
| Total enthalpy | -1571.77169539 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03378732 | Eh |
| Rotational entropy | 0.01619705 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07050034 | Eh |
| Final Gibbs free energy | -1571.84219573 | Eh |
Report data
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