GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-1-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492569 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.333904 |
| N1 | C16 | 1.463400 |
| N1 | C20 | 1.473480 |
| N1 | C7 | 1.446294 |
| N2 | Sc45 | 2.389388 |
| N2 | C41 | 1.467742 |
| N2 | C28 | 1.443117 |
| N2 | C37 | 1.472358 |
| C3 | Sc45 | 2.249319 |
| C3 | C6 | 1.462111 |
| C3 | H5 | 1.097402 |
| C3 | H4 | 1.098437 |
| C6 | C7 | 1.425510 |
| C6 | C14 | 1.416007 |
| C7 | C8 | 1.402858 |
| C8 | H9 | 1.090169 |
| C8 | C10 | 1.386606 |
| C10 | H11 | 1.091535 |
| C10 | C12 | 1.400738 |
| C12 | C14 | 1.383527 |
| C12 | H13 | 1.092337 |
| C14 | H15 | 1.092503 |
| C16 | H18 | 1.097067 |
| C16 | H17 | 1.103144 |
| C16 | H19 | 1.096411 |
| C20 | H22 | 1.097319 |
| C20 | H21 | 1.093969 |
| C20 | H23 | 1.102880 |
| C24 | Sc45 | 2.431643 |
| C24 | C27 | 1.482264 |
| C24 | H25 | 1.098224 |
| C24 | H26 | 1.098465 |
| C24 | H64 | 1.394185 |
| C27 | C28 | 1.424207 |
| C27 | C35 | 1.412184 |
| C28 | C29 | 1.404031 |
| C29 | C31 | 1.385898 |
| C29 | H30 | 1.089296 |
| C31 | C33 | 1.398102 |
| C31 | H32 | 1.091609 |
| C33 | H34 | 1.092177 |
| C33 | C35 | 1.384592 |
| C35 | H36 | 1.092898 |
| C37 | H38 | 1.097906 |
| C37 | H39 | 1.093647 |
| C37 | H40 | 1.102913 |
| C41 | H44 | 1.103484 |
| C41 | H42 | 1.093448 |
| C41 | H43 | 1.097481 |
| Sc45 | H64 | 1.900108 |
| Sc45 | C52 | 2.285647 |
| Sc45 | N48 | 2.246732 |
| C46 | N48 | 1.470214 |
| C46 | H53 | 1.100493 |
| C46 | H54 | 1.108334 |
| C46 | C47 | 1.518161 |
| C47 | H55 | 1.102339 |
| C47 | C49 | 1.522961 |
| C47 | H56 | 1.100914 |
| N48 | C51 | 1.471965 |
| N48 | C52 | 1.458889 |
| C49 | H58 | 1.103815 |
| C49 | C50 | 1.522784 |
| C49 | H57 | 1.100312 |
| C50 | H59 | 1.104100 |
| C50 | H60 | 1.100479 |
| C50 | C51 | 1.515448 |
| C51 | H62 | 1.107636 |
| C51 | H61 | 1.097300 |
| C52 | H65 | 1.101550 |
| C52 | H63 | 1.098438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26600672 | Eh |
| Nuclear Repulsion | 3440.15574432 | Eh |
| Electronic Energy | -5299.42175104 | Eh |
| One Electron Energy | -9350.27775276 | Eh |
| Two Electron Energy | 4050.85600173 | Eh |
| Potential Energy | -3704.98681358 | Eh |
| Kinetic Energy | 1845.72080687 | Eh |
| Virial Ratio | 2.00733870 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81788 | 7.24286 | 0.42498 |
| y | -10.31957 | 9.70175 | -0.61783 |
| z | 2.81729 | -2.22226 | 0.59503 |
| μ [Debye] | 2.43320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26600672 | Eh |
| Dispersion correction | -0.09747276 | Eh |
| Final Single Point Energy | -1859.36496865 | Eh |
| Nuclear Repulsion | 3440.15574432 | Eh |
| Zero point vibrational energy | 0.57180224 | Eh |
| Total enthalpy | -1858.76314214 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0427426 | Eh |
| Rotational entropy | 0.01677898 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08039991 | Eh |
| Final Gibbs free energy | -1858.84354205 | Eh |
Report data
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