GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-8-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472443 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.504448 |
| C1 | H3 | 1.096160 |
| C1 | H4 | 1.100366 |
| C1 | H2 | 1.100165 |
| C5 | C6 | 1.404157 |
| C5 | N44 | 1.333042 |
| C6 | H7 | 1.089245 |
| C6 | C8 | 1.406646 |
| C8 | N43 | 1.333220 |
| C8 | C9 | 1.506055 |
| C9 | H11 | 1.096322 |
| C9 | H10 | 1.099916 |
| C9 | H12 | 1.100237 |
| C13 | N43 | 1.420130 |
| C13 | C21 | 1.399585 |
| C13 | C14 | 1.399549 |
| C14 | H51 | 1.092960 |
| C14 | C15 | 1.393727 |
| C15 | H16 | 1.092893 |
| C15 | C17 | 1.394149 |
| C17 | H18 | 1.092221 |
| C17 | C19 | 1.395555 |
| C19 | C21 | 1.391298 |
| C19 | H20 | 1.092482 |
| C21 | H50 | 1.092002 |
| C22 | C30 | 1.399568 |
| C22 | N44 | 1.420639 |
| C22 | C23 | 1.398475 |
| C23 | C24 | 1.392143 |
| C23 | H52 | 1.092426 |
| C24 | H25 | 1.092607 |
| C24 | C26 | 1.394765 |
| C26 | C28 | 1.393680 |
| C26 | H27 | 1.092273 |
| C28 | C30 | 1.393008 |
| C28 | H29 | 1.092615 |
| C30 | H53 | 1.092925 |
| C31 | H49 | 1.105879 |
| C31 | H47 | 1.105340 |
| C31 | N45 | 1.414307 |
| C31 | H48 | 1.106168 |
| C32 | H33 | 1.091527 |
| C32 | C34 | 1.375051 |
| C32 | C41 | 1.423570 |
| C34 | H35 | 1.093220 |
| C34 | C36 | 1.417165 |
| C36 | C38 | 1.436762 |
| C36 | H37 | 1.097451 |
| C36 | Nb46 | 2.384266 |
| C38 | F54 | 1.598732 |
| C38 | Nb46 | 2.049807 |
| C38 | C39 | 1.423671 |
| C39 | C41 | 1.371422 |
| C39 | H40 | 1.091827 |
| C41 | H42 | 1.093709 |
| N43 | Nb46 | 2.161059 |
| N44 | Nb46 | 2.147271 |
| N45 | Nb46 | 1.754515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.44900181 | Eh |
| Nuclear Repulsion | 2937.18014169 | Eh |
| Electronic Energy | -4185.62914349 | Eh |
| One Electron Energy | -7559.40333752 | Eh |
| Two Electron Energy | 3373.77419403 | Eh |
| Potential Energy | -2446.87782869 | Eh |
| Kinetic Energy | 1198.42882688 | Eh |
| Virial Ratio | 2.04173813 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.09665 | 16.15786 | 0.06121 |
| y | -7.17780 | 7.67271 | 0.49491 |
| z | 29.28479 | -28.04268 | 1.24211 |
| μ [Debye] | 3.40213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.44900181 | Eh |
| Dispersion correction | -0.07736192 | Eh |
| Final Single Point Energy | -1248.55352679 | Eh |
| Nuclear Repulsion | 2937.18014169 | Eh |
Report data
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