GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-2-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492570 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467721 |
| N1 | C6 | 1.455537 |
| N1 | C15 | 1.463942 |
| N1 | Sc23 | 2.246262 |
| C2 | H4 | 1.095403 |
| C2 | C5 | 1.465201 |
| C2 | H3 | 1.100097 |
| C2 | Sc23 | 2.203979 |
| C5 | C13 | 1.415821 |
| C5 | C6 | 1.428109 |
| C5 | Sc23 | 2.489208 |
| C6 | C7 | 1.403761 |
| C6 | Sc23 | 2.505622 |
| C7 | H8 | 1.090504 |
| C7 | C9 | 1.384111 |
| C9 | C11 | 1.400670 |
| C9 | H10 | 1.091421 |
| C11 | C13 | 1.382128 |
| C11 | H12 | 1.092226 |
| C13 | H14 | 1.092482 |
| C15 | H16 | 1.102750 |
| C15 | H18 | 1.102550 |
| C15 | H17 | 1.099753 |
| C19 | H22 | 1.102815 |
| C19 | H20 | 1.096125 |
| C19 | H21 | 1.099390 |
| Sc23 | C45 | 2.208054 |
| Sc23 | C43 | 2.551348 |
| Sc23 | C30 | 2.294564 |
| Sc23 | N26 | 2.187353 |
| C24 | H31 | 1.101931 |
| C24 | C25 | 1.517435 |
| C24 | N26 | 1.471983 |
| C24 | H32 | 1.106914 |
| C25 | H34 | 1.100529 |
| C25 | C27 | 1.522466 |
| C25 | H33 | 1.103805 |
| N26 | C29 | 1.473952 |
| N26 | C30 | 1.443457 |
| C27 | H36 | 1.104015 |
| C27 | H35 | 1.099926 |
| C27 | C28 | 1.522167 |
| C28 | H38 | 1.100299 |
| C28 | C29 | 1.518440 |
| C28 | H37 | 1.101517 |
| C29 | H40 | 1.107815 |
| C29 | H39 | 1.105759 |
| C30 | H42 | 1.103174 |
| C30 | H41 | 1.097582 |
| C43 | C45 | 1.414378 |
| C43 | C48 | 1.502829 |
| C43 | H44 | 1.095956 |
| C45 | H46 | 1.096833 |
| C45 | H47 | 1.097689 |
| C48 | H50 | 1.100822 |
| C48 | H49 | 1.098881 |
| C48 | H51 | 1.101493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17745454 | Eh |
| Nuclear Repulsion | 2194.49658437 | Eh |
| Electronic Energy | -3766.67403891 | Eh |
| One Electron Energy | -6482.47276012 | Eh |
| Two Electron Energy | 2715.79872121 | Eh |
| Potential Energy | -3133.88261435 | Eh |
| Kinetic Energy | 1561.70515981 | Eh |
| Virial Ratio | 2.00670568 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42853 | -2.72750 | -0.29897 |
| y | -13.64470 | 12.73872 | -0.90597 |
| z | 6.07405 | -5.03305 | 1.04100 |
| μ [Debye] | 3.58912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17745454 | Eh |
| Dispersion correction | -0.06565924 | Eh |
| Final Single Point Energy | -1572.24604947 | Eh |
| Nuclear Repulsion | 2194.49658437 | Eh |
| Zero point vibrational energy | 0.45083586 | Eh |
| Total enthalpy | -1571.76915785 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0340008 | Eh |
| Rotational entropy | 0.01618348 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07070025 | Eh |
| Final Gibbs free energy | -1571.8398581 | Eh |
Report data
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