GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-1-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472436 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.338027 |
| N1 | C16 | 1.463330 |
| N1 | C20 | 1.473534 |
| N1 | C7 | 1.446120 |
| N2 | Sc45 | 2.390028 |
| N2 | C41 | 1.467606 |
| N2 | C28 | 1.442874 |
| N2 | C37 | 1.472357 |
| C3 | Sc45 | 2.250063 |
| C3 | C6 | 1.461530 |
| C3 | H5 | 1.097353 |
| C3 | H4 | 1.098211 |
| C6 | C7 | 1.425635 |
| C6 | C14 | 1.416138 |
| C7 | C8 | 1.402901 |
| C8 | H9 | 1.090199 |
| C8 | C10 | 1.386579 |
| C10 | H11 | 1.091531 |
| C10 | C12 | 1.400841 |
| C12 | C14 | 1.383465 |
| C12 | H13 | 1.092338 |
| C14 | H15 | 1.092516 |
| C16 | H18 | 1.097116 |
| C16 | H17 | 1.103170 |
| C16 | H19 | 1.096330 |
| C20 | H22 | 1.097267 |
| C20 | H21 | 1.093952 |
| C20 | H23 | 1.102877 |
| C24 | Sc45 | 2.428469 |
| C24 | C27 | 1.482185 |
| C24 | H25 | 1.098126 |
| C24 | H26 | 1.098429 |
| C24 | H64 | 1.395015 |
| C27 | C28 | 1.424374 |
| C27 | C35 | 1.412292 |
| C28 | C29 | 1.404113 |
| C29 | C31 | 1.385762 |
| C29 | H30 | 1.089273 |
| C31 | C33 | 1.398211 |
| C31 | H32 | 1.091603 |
| C33 | H34 | 1.092182 |
| C33 | C35 | 1.384443 |
| C35 | H36 | 1.092901 |
| C37 | H38 | 1.097901 |
| C37 | H39 | 1.093671 |
| C37 | H40 | 1.102920 |
| C41 | H44 | 1.103471 |
| C41 | H42 | 1.093502 |
| C41 | H43 | 1.097461 |
| Sc45 | H64 | 1.899064 |
| Sc45 | C52 | 2.285638 |
| Sc45 | N48 | 2.247097 |
| C46 | N48 | 1.470204 |
| C46 | H53 | 1.100465 |
| C46 | H54 | 1.108317 |
| C46 | C47 | 1.518157 |
| C47 | H55 | 1.102260 |
| C47 | C49 | 1.522951 |
| C47 | H56 | 1.100906 |
| N48 | C51 | 1.472063 |
| N48 | C52 | 1.458951 |
| C49 | H58 | 1.103815 |
| C49 | C50 | 1.522772 |
| C49 | H57 | 1.100312 |
| C50 | H59 | 1.104193 |
| C50 | H60 | 1.100480 |
| C50 | C51 | 1.515399 |
| C51 | H62 | 1.107620 |
| C51 | H61 | 1.097289 |
| C52 | H65 | 1.101503 |
| C52 | H63 | 1.098353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26537703 | Eh |
| Nuclear Repulsion | 3434.69592609 | Eh |
| Electronic Energy | -5293.96130313 | Eh |
| One Electron Energy | -9339.36001344 | Eh |
| Two Electron Energy | 4045.39871031 | Eh |
| Potential Energy | -3704.93448941 | Eh |
| Kinetic Energy | 1845.66911238 | Eh |
| Virial Ratio | 2.00736658 |
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.84034 | 7.25600 | 0.41566 |
| y | -10.30252 | 9.67862 | -0.62390 |
| z | 2.89539 | -2.29747 | 0.59792 |
| μ [Debye] | 2.43740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26537703 | Eh |
| Dispersion correction | -0.09749046 | Eh |
| Final Single Point Energy | -1859.36496023 | Eh |
| Nuclear Repulsion | 3434.69592609 | Eh |
Report data
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