GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-1-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501318 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.333839 |
| N1 | C16 | 1.463398 |
| N1 | C20 | 1.473476 |
| N1 | C7 | 1.446305 |
| N2 | Sc45 | 2.389533 |
| N2 | C41 | 1.467739 |
| N2 | C28 | 1.443112 |
| N2 | C37 | 1.472362 |
| C3 | Sc45 | 2.249317 |
| C3 | C6 | 1.462109 |
| C3 | H5 | 1.097397 |
| C3 | H4 | 1.098433 |
| C6 | C7 | 1.425517 |
| C6 | C14 | 1.416022 |
| C7 | C8 | 1.402873 |
| C8 | H9 | 1.090169 |
| C8 | C10 | 1.386591 |
| C10 | H11 | 1.091535 |
| C10 | C12 | 1.400726 |
| C12 | C14 | 1.383513 |
| C12 | H13 | 1.092337 |
| C14 | H15 | 1.092502 |
| C16 | H18 | 1.097066 |
| C16 | H17 | 1.103144 |
| C16 | H19 | 1.096413 |
| C20 | H22 | 1.097319 |
| C20 | H21 | 1.093970 |
| C20 | H23 | 1.102879 |
| C24 | Sc45 | 2.431681 |
| C24 | C27 | 1.482268 |
| C24 | H25 | 1.098220 |
| C24 | H26 | 1.098461 |
| C24 | H64 | 1.394134 |
| C27 | C28 | 1.424226 |
| C27 | C35 | 1.412184 |
| C28 | C29 | 1.404031 |
| C29 | C31 | 1.385903 |
| C29 | H30 | 1.089294 |
| C31 | C33 | 1.398109 |
| C31 | H32 | 1.091609 |
| C33 | H34 | 1.092177 |
| C33 | C35 | 1.384594 |
| C35 | H36 | 1.092898 |
| C37 | H38 | 1.097907 |
| C37 | H39 | 1.093647 |
| C37 | H40 | 1.102913 |
| C41 | H44 | 1.103484 |
| C41 | H42 | 1.093444 |
| C41 | H43 | 1.097480 |
| Sc45 | H64 | 1.900155 |
| Sc45 | C52 | 2.285705 |
| Sc45 | N48 | 2.246703 |
| C46 | N48 | 1.470211 |
| C46 | H53 | 1.100491 |
| C46 | H54 | 1.108333 |
| C46 | C47 | 1.518163 |
| C47 | H55 | 1.102340 |
| C47 | C49 | 1.522960 |
| C47 | H56 | 1.100914 |
| N48 | C51 | 1.471961 |
| N48 | C52 | 1.458877 |
| C49 | H58 | 1.103816 |
| C49 | C50 | 1.522784 |
| C49 | H57 | 1.100311 |
| C50 | H59 | 1.104098 |
| C50 | H60 | 1.100479 |
| C50 | C51 | 1.515447 |
| C51 | H62 | 1.107636 |
| C51 | H61 | 1.097298 |
| C52 | H65 | 1.101549 |
| C52 | H63 | 1.098432 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26532047 | Eh |
| Nuclear Repulsion | 3433.44241336 | Eh |
| Electronic Energy | -5292.70773382 | Eh |
| One Electron Energy | -9336.85711999 | Eh |
| Two Electron Energy | 4044.14938616 | Eh |
| Potential Energy | -3704.91165048 | Eh |
| Kinetic Energy | 1845.64633002 | Eh |
| Virial Ratio | 2.00737898 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81896 | 7.24377 | 0.42481 |
| y | -10.31980 | 9.70160 | -0.61820 |
| z | 2.81989 | -2.22465 | 0.59524 |
| μ [Debye] | 2.43394 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26532047 | Eh |
| Dispersion correction | -0.09747107 | Eh |
| Final Single Point Energy | -1859.36496873 | Eh |
| Nuclear Repulsion | 3433.44241336 | Eh |
| Zero point vibrational energy | 0.57153571 | Eh |
| Total enthalpy | -1858.76238177 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04270802 | Eh |
| Rotational entropy | 0.01678695 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08037331 | Eh |
| Final Gibbs free energy | -1858.84275508 | Eh |
Report data
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