GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-8-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472389 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.500145 |
| C1 | H2 | 1.100207 |
| C1 | H3 | 1.097324 |
| C1 | H4 | 1.101557 |
| C5 | N44 | 1.331732 |
| C5 | C6 | 1.387986 |
| C6 | C8 | 1.419840 |
| C6 | H7 | 1.089566 |
| C8 | N43 | 1.327849 |
| C8 | C9 | 1.508258 |
| C9 | H11 | 1.096192 |
| C9 | H10 | 1.100414 |
| C9 | H12 | 1.099713 |
| C13 | C21 | 1.400327 |
| C13 | N43 | 1.423304 |
| C13 | C14 | 1.399063 |
| C14 | H51 | 1.090938 |
| C14 | C15 | 1.393841 |
| C15 | C17 | 1.393293 |
| C15 | H16 | 1.092737 |
| C17 | C19 | 1.395387 |
| C17 | H18 | 1.092189 |
| C19 | C21 | 1.391463 |
| C19 | H20 | 1.092902 |
| C21 | H50 | 1.091273 |
| C22 | C23 | 1.414994 |
| C22 | N44 | 1.389459 |
| C22 | C30 | 1.417585 |
| C23 | H52 | 1.095175 |
| C23 | C24 | 1.405931 |
| C24 | H25 | 1.091610 |
| C24 | C26 | 1.383199 |
| C26 | H27 | 1.091798 |
| C26 | C28 | 1.407824 |
| C28 | C30 | 1.380550 |
| C28 | H29 | 1.093034 |
| C30 | H53 | 1.091334 |
| C31 | H48 | 1.106203 |
| C31 | H49 | 1.105403 |
| C31 | N45 | 1.412976 |
| C31 | H47 | 1.106468 |
| C32 | C41 | 1.449653 |
| C32 | C34 | 1.368341 |
| C32 | H33 | 1.092870 |
| C34 | H35 | 1.092861 |
| C34 | C36 | 1.439352 |
| C36 | C38 | 1.359191 |
| C36 | H37 | 1.090173 |
| C38 | F54 | 1.338869 |
| C38 | C39 | 1.433372 |
| C39 | H40 | 1.093224 |
| C39 | C41 | 1.471838 |
| C39 | Nb46 | 2.291907 |
| C41 | H42 | 1.095158 |
| C41 | Nb46 | 2.223505 |
| N43 | Nb46 | 2.215437 |
| N44 | Nb46 | 2.099530 |
| N45 | Nb46 | 1.759347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47725407 | Eh |
| Nuclear Repulsion | 2977.81170361 | Eh |
| Electronic Energy | -4226.28895768 | Eh |
| One Electron Energy | -7640.38045972 | Eh |
| Two Electron Energy | 3414.09150204 | Eh |
| Potential Energy | -2446.78652676 | Eh |
| Kinetic Energy | 1198.30927269 | Eh |
| Virial Ratio | 2.04186564 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.90829 | 20.26380 | 0.35552 |
| y | 6.47107 | -5.62805 | 0.84302 |
| z | 32.91257 | -31.49160 | 1.42097 |
| μ [Debye] | 4.29573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47725407 | Eh |
| Dispersion correction | -0.08072738 | Eh |
| Final Single Point Energy | -1248.57337124 | Eh |
| Nuclear Repulsion | 2977.81170361 | Eh |
| Zero point vibrational energy | 0.43588976 | Eh |
| Total enthalpy | -1248.10838478 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04525473 | Eh |
| Rotational entropy | 0.01695712 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08326698 | Eh |
| Final Gibbs free energy | -1248.19165177 | Eh |
Report data
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