GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_8 reaction-8-first_peak_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472873 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.100906 |
| C1 | H3 | 1.096902 |
| C1 | H4 | 1.100862 |
| C1 | C5 | 1.500645 |
| C5 | N44 | 1.333903 |
| C5 | C6 | 1.386533 |
| C6 | H7 | 1.089360 |
| C6 | C8 | 1.418508 |
| C8 | C9 | 1.508571 |
| C8 | N43 | 1.327590 |
| C9 | H10 | 1.099485 |
| C9 | H11 | 1.096598 |
| C9 | H12 | 1.100305 |
| C13 | C21 | 1.397994 |
| C13 | N43 | 1.421121 |
| C13 | C14 | 1.398130 |
| C14 | H51 | 1.091984 |
| C14 | C15 | 1.393033 |
| C15 | H16 | 1.092825 |
| C15 | C17 | 1.392868 |
| C17 | C19 | 1.396221 |
| C17 | H18 | 1.092426 |
| C19 | H20 | 1.092815 |
| C19 | C21 | 1.391820 |
| C21 | H50 | 1.090795 |
| C22 | N44 | 1.396557 |
| C22 | C23 | 1.410547 |
| C22 | C30 | 1.409801 |
| C23 | C24 | 1.384272 |
| C23 | H52 | 1.091851 |
| C24 | H25 | 1.092627 |
| C24 | C26 | 1.401807 |
| C26 | C28 | 1.386096 |
| C26 | H27 | 1.091936 |
| C28 | H29 | 1.092230 |
| C28 | C30 | 1.399958 |
| C30 | H53 | 1.094828 |
| C31 | H49 | 1.106807 |
| C31 | N45 | 1.412358 |
| C31 | H48 | 1.107513 |
| C31 | H47 | 1.108189 |
| C32 | C34 | 1.352679 |
| C32 | H33 | 1.091837 |
| C32 | C41 | 1.450173 |
| C34 | C36 | 1.461916 |
| C34 | H35 | 1.092823 |
| C36 | H37 | 1.096103 |
| C36 | C38 | 1.445744 |
| C36 | Nb46 | 2.403157 |
| C38 | C39 | 1.404744 |
| C38 | F54 | 1.352741 |
| C38 | Nb46 | 2.280175 |
| C39 | H40 | 1.093401 |
| C39 | C41 | 1.402653 |
| C41 | H42 | 1.092248 |
| N43 | Nb46 | 2.209985 |
| N44 | Nb46 | 2.091356 |
| N45 | Nb46 | 1.783749 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.45390774 | Eh |
| Nuclear Repulsion | 3033.02028273 | Eh |
| Electronic Energy | -4281.47419047 | Eh |
| One Electron Energy | -7751.12448828 | Eh |
| Two Electron Energy | 3469.65029781 | Eh |
| Potential Energy | -2446.73294621 | Eh |
| Kinetic Energy | 1198.27903847 | Eh |
| Virial Ratio | 2.04187244 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.42274 | 33.21311 | 0.79037 |
| y | -14.14297 | 14.14170 | -0.00127 |
| z | 27.86240 | -26.87963 | 0.98277 |
| μ [Debye] | 3.20560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.45390774 | Eh |
| Dispersion correction | -0.08292317 | Eh |
| Final Single Point Energy | -1248.53683091 | Eh |
| Nuclear Repulsion | 3033.02028273 | Eh |
Report data
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