GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-1-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492527 |
| 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 | 2.333680 |
| N1 | C16 | 1.463406 |
| N1 | C20 | 1.473470 |
| N1 | C7 | 1.446340 |
| N2 | Sc45 | 2.389340 |
| N2 | C41 | 1.467742 |
| N2 | C28 | 1.443089 |
| N2 | C37 | 1.472356 |
| C3 | Sc45 | 2.249325 |
| C3 | C6 | 1.462138 |
| C3 | H5 | 1.097407 |
| C3 | H4 | 1.098438 |
| C6 | C7 | 1.425581 |
| C6 | C14 | 1.416001 |
| C7 | C8 | 1.402855 |
| C8 | H9 | 1.090168 |
| C8 | C10 | 1.386612 |
| C10 | H11 | 1.091535 |
| C10 | C12 | 1.400741 |
| C12 | C14 | 1.383532 |
| C12 | H13 | 1.092337 |
| C14 | H15 | 1.092501 |
| C16 | H18 | 1.097070 |
| C16 | H17 | 1.103143 |
| C16 | H19 | 1.096414 |
| C20 | H22 | 1.097317 |
| C20 | H21 | 1.093969 |
| C20 | H23 | 1.102878 |
| C24 | Sc45 | 2.431663 |
| C24 | C27 | 1.482304 |
| C24 | H25 | 1.098227 |
| C24 | H26 | 1.098466 |
| C24 | H64 | 1.394194 |
| C27 | C28 | 1.424194 |
| C27 | C35 | 1.412185 |
| C28 | C29 | 1.404030 |
| C29 | C31 | 1.385897 |
| C29 | H30 | 1.089299 |
| C31 | C33 | 1.398092 |
| C31 | H32 | 1.091610 |
| C33 | H34 | 1.092177 |
| C33 | C35 | 1.384594 |
| C35 | H36 | 1.092897 |
| C37 | H38 | 1.097906 |
| C37 | H39 | 1.093644 |
| C37 | H40 | 1.102913 |
| C41 | H44 | 1.103487 |
| C41 | H42 | 1.093441 |
| C41 | H43 | 1.097484 |
| Sc45 | H64 | 1.900142 |
| Sc45 | C52 | 2.285681 |
| Sc45 | N48 | 2.246711 |
| C46 | N48 | 1.470213 |
| C46 | H53 | 1.100499 |
| C46 | H54 | 1.108333 |
| C46 | C47 | 1.518169 |
| C47 | H55 | 1.102344 |
| C47 | C49 | 1.522965 |
| C47 | H56 | 1.100914 |
| N48 | C51 | 1.471954 |
| N48 | C52 | 1.458868 |
| C49 | H58 | 1.103817 |
| C49 | C50 | 1.522779 |
| C49 | H57 | 1.100313 |
| C50 | H59 | 1.104105 |
| C50 | H60 | 1.100478 |
| C50 | C51 | 1.515451 |
| C51 | H62 | 1.107634 |
| C51 | H61 | 1.097301 |
| C52 | H65 | 1.101548 |
| C52 | H63 | 1.098439 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26709186 | Eh |
| Nuclear Repulsion | 3436.05881446 | Eh |
| Electronic Energy | -5295.32590632 | Eh |
| One Electron Energy | -9342.06551773 | Eh |
| Two Electron Energy | 4046.73961141 | Eh |
| Potential Energy | -3704.97772299 | Eh |
| Kinetic Energy | 1845.71063113 | Eh |
| Virial Ratio | 2.00734485 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81529 | 7.24056 | 0.42527 |
| y | -10.31975 | 9.70215 | -0.61761 |
| z | 2.82019 | -2.22506 | 0.59513 |
| μ [Debye] | 2.43333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26709186 | Eh |
| Dispersion correction | -0.09747199 | Eh |
| Final Single Point Energy | -1859.36496868 | Eh |
| Nuclear Repulsion | 3436.05881446 | Eh |
| Zero point vibrational energy | 0.57177493 | Eh |
| Total enthalpy | -1858.76380537 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04303189 | Eh |
| Rotational entropy | 0.01678198 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.0806922 | Eh |
| Final Gibbs free energy | -1858.84449757 | Eh |
Report data
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