GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-8-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472319 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.100561 |
| C1 | H3 | 1.097405 |
| C1 | H2 | 1.099486 |
| C1 | C5 | 1.503428 |
| C5 | C6 | 1.408239 |
| C5 | N44 | 1.326610 |
| C6 | H7 | 1.089646 |
| C6 | C8 | 1.413885 |
| C8 | C9 | 1.504070 |
| C8 | N43 | 1.326972 |
| C9 | H10 | 1.099889 |
| C9 | H11 | 1.096256 |
| C9 | H12 | 1.100418 |
| C13 | C21 | 1.400481 |
| C13 | C14 | 1.398576 |
| C13 | N43 | 1.417512 |
| C14 | C15 | 1.393333 |
| C14 | H51 | 1.089960 |
| C15 | C17 | 1.393695 |
| C15 | H16 | 1.092833 |
| C17 | C19 | 1.394932 |
| C17 | H18 | 1.092271 |
| C19 | H20 | 1.092831 |
| C19 | C21 | 1.392138 |
| C21 | H50 | 1.091853 |
| C22 | C30 | 1.401490 |
| C22 | N44 | 1.413966 |
| C22 | C23 | 1.400427 |
| C23 | H52 | 1.091565 |
| C23 | C24 | 1.393413 |
| C24 | C26 | 1.394238 |
| C24 | H25 | 1.092828 |
| C26 | C28 | 1.394879 |
| C26 | H27 | 1.092414 |
| C28 | C30 | 1.392010 |
| C28 | H29 | 1.092898 |
| C30 | H53 | 1.092897 |
| C31 | H48 | 1.104633 |
| C31 | H49 | 1.104683 |
| C31 | N45 | 1.412025 |
| C31 | H47 | 1.105793 |
| C32 | C41 | 1.459783 |
| C32 | H33 | 1.095788 |
| C32 | C34 | 1.366252 |
| C34 | C36 | 1.464040 |
| C34 | H35 | 1.091374 |
| C36 | C38 | 1.344355 |
| C36 | H37 | 1.095212 |
| C38 | Nb46 | 2.367751 |
| C38 | C39 | 1.384199 |
| C39 | C41 | 1.468103 |
| C39 | H40 | 1.093377 |
| C39 | Nb46 | 2.275033 |
| C41 | H42 | 1.093074 |
| C41 | Nb46 | 2.346791 |
| N43 | Nb46 | 2.165204 |
| N44 | Nb46 | 2.174697 |
| N45 | Nb46 | 1.741878 |
| Nb46 | F54 | 2.194160 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.42574957 | Eh |
| Nuclear Repulsion | 2990.43053249 | Eh |
| Electronic Energy | -4238.85628207 | Eh |
| One Electron Energy | -7665.83122077 | Eh |
| Two Electron Energy | 3426.97493870 | Eh |
| Potential Energy | -2445.77829072 | Eh |
| Kinetic Energy | 1197.35254115 | Eh |
| Virial Ratio | 2.04265511 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.82159 | 4.36444 | -0.45716 |
| y | 45.22925 | -44.36039 | 0.86886 |
| z | 52.72815 | -51.73116 | 0.99700 |
| μ [Debye] | 3.55663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.42574957 | Eh |
| Dispersion correction | -0.08095176 | Eh |
| Final Single Point Energy | -1248.5094626 | Eh |
| Nuclear Repulsion | 2990.43053249 | Eh |
| Zero point vibrational energy | 0.43241535 | Eh |
| Total enthalpy | -1248.04743445 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04567914 | Eh |
| Rotational entropy | 0.01693785 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08367212 | Eh |
| Final Gibbs free energy | -1248.12723999 | Eh |
Report data
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