GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-2-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472617 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467725 |
| N1 | C6 | 1.455538 |
| N1 | C15 | 1.463966 |
| N1 | Sc23 | 2.246256 |
| C2 | H4 | 1.095373 |
| C2 | C5 | 1.465192 |
| C2 | H3 | 1.100066 |
| C2 | Sc23 | 2.203986 |
| C5 | C13 | 1.415849 |
| C5 | C6 | 1.428077 |
| C5 | Sc23 | 2.489093 |
| C6 | C7 | 1.403759 |
| C6 | Sc23 | 2.505454 |
| C7 | H8 | 1.090483 |
| C7 | C9 | 1.384138 |
| C9 | C11 | 1.400638 |
| C9 | H10 | 1.091421 |
| C11 | C13 | 1.382140 |
| C11 | H12 | 1.092265 |
| C13 | H14 | 1.092457 |
| C15 | H16 | 1.102763 |
| C15 | H18 | 1.102690 |
| C15 | H17 | 1.099866 |
| C19 | H22 | 1.102810 |
| C19 | H20 | 1.096134 |
| C19 | H21 | 1.099378 |
| Sc23 | C45 | 2.208099 |
| Sc23 | C43 | 2.551442 |
| Sc23 | C30 | 2.294360 |
| Sc23 | N26 | 2.187339 |
| C24 | H31 | 1.101965 |
| C24 | C25 | 1.517390 |
| C24 | N26 | 1.472003 |
| C24 | H32 | 1.106995 |
| C25 | H34 | 1.100537 |
| C25 | C27 | 1.522469 |
| C25 | H33 | 1.103864 |
| N26 | C29 | 1.473939 |
| N26 | C30 | 1.443504 |
| C27 | H36 | 1.104051 |
| C27 | H35 | 1.099884 |
| C27 | C28 | 1.522149 |
| C28 | H38 | 1.100299 |
| C28 | C29 | 1.518381 |
| C28 | H37 | 1.101573 |
| C29 | H40 | 1.107829 |
| C29 | H39 | 1.105699 |
| C30 | H42 | 1.103240 |
| C30 | H41 | 1.097614 |
| C43 | C45 | 1.414321 |
| C43 | C48 | 1.502943 |
| C43 | H44 | 1.095874 |
| C45 | H46 | 1.096813 |
| C45 | H47 | 1.097666 |
| C48 | H50 | 1.100880 |
| C48 | H49 | 1.098766 |
| C48 | H51 | 1.101587 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17698653 | Eh |
| Nuclear Repulsion | 2193.92698483 | Eh |
| Electronic Energy | -3766.10397136 | Eh |
| One Electron Energy | -6481.33380304 | Eh |
| Two Electron Energy | 2715.22983168 | Eh |
| Potential Energy | -3133.86398563 | Eh |
| Kinetic Energy | 1561.68699910 | Eh |
| Virial Ratio | 2.00671709 |
IR spectrum / Vibrational frequencies
Selected frequency :
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] | 3.58820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17698653 | Eh |
| Dispersion correction | -0.06566195 | Eh |
| Final Single Point Energy | -1572.2460499 | Eh |
| Nuclear Repulsion | 2193.92698483 | Eh |
| Zero point vibrational energy | 0.45070523 | Eh |
| Total enthalpy | -1571.76872013 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03420093 | Eh |
| Rotational entropy | 0.01618431 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07090122 | Eh |
| Final Gibbs free energy | -1571.83962135 | Eh |
Report data
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