GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_8 reaction-8-first_peak_minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472875 |
| 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 | 1.503009 |
| C1 | H3 | 1.097884 |
| C1 | H4 | 1.099260 |
| C1 | H2 | 1.101466 |
| C5 | N44 | 1.333028 |
| C5 | C6 | 1.390227 |
| C6 | H7 | 1.089695 |
| C6 | C8 | 1.417612 |
| C8 | C9 | 1.507635 |
| C8 | N43 | 1.328974 |
| C9 | H11 | 1.096155 |
| C9 | H10 | 1.099957 |
| C9 | H12 | 1.100123 |
| C13 | N43 | 1.421887 |
| C13 | C14 | 1.399452 |
| C13 | C21 | 1.399077 |
| C14 | C15 | 1.393272 |
| C14 | H51 | 1.092624 |
| C15 | C17 | 1.394616 |
| C15 | H16 | 1.092738 |
| C17 | C19 | 1.395189 |
| C17 | H18 | 1.092146 |
| C19 | C21 | 1.391850 |
| C19 | H20 | 1.092663 |
| C21 | H50 | 1.091047 |
| C22 | C23 | 1.409498 |
| C22 | N44 | 1.392667 |
| C22 | C30 | 1.411094 |
| C23 | C24 | 1.385397 |
| C23 | H52 | 1.090929 |
| C24 | C26 | 1.401289 |
| C24 | H25 | 1.092800 |
| C26 | C28 | 1.386733 |
| C26 | H27 | 1.091798 |
| C28 | C30 | 1.398503 |
| C28 | H29 | 1.092207 |
| C30 | H53 | 1.099902 |
| C31 | H47 | 1.107018 |
| C31 | H48 | 1.106493 |
| C31 | N45 | 1.411184 |
| C31 | H49 | 1.105560 |
| C32 | C34 | 1.364338 |
| C32 | C41 | 1.437658 |
| C32 | H33 | 1.092552 |
| C34 | H35 | 1.093231 |
| C34 | C36 | 1.444388 |
| C36 | H37 | 1.097940 |
| C36 | C38 | 1.468739 |
| C36 | Nb46 | 2.245630 |
| C38 | C39 | 1.442777 |
| C38 | F54 | 1.399506 |
| C38 | Nb46 | 2.177586 |
| C39 | H40 | 1.093182 |
| C39 | C41 | 1.361219 |
| C41 | H42 | 1.092974 |
| N43 | Nb46 | 2.212038 |
| N44 | Nb46 | 2.137891 |
| N45 | Nb46 | 1.754925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.45486144 | Eh |
| Nuclear Repulsion | 3030.29419301 | Eh |
| Electronic Energy | -4278.74905445 | Eh |
| One Electron Energy | -7745.72645535 | Eh |
| Two Electron Energy | 3466.97740090 | Eh |
| Potential Energy | -2446.76658316 | Eh |
| Kinetic Energy | 1198.31172172 | Eh |
| Virial Ratio | 2.04184482 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.26502 | 28.93763 | 0.67261 |
| y | -10.25847 | 10.47075 | 0.21228 |
| z | 18.16702 | -16.72461 | 1.44241 |
| μ [Debye] | 4.08117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.45486144 | Eh |
| Dispersion correction | -0.08085705 | Eh |
| Final Single Point Energy | -1248.56314262 | Eh |
| Nuclear Repulsion | 3030.29419301 | Eh |
| Zero point vibrational energy | 0.43507357 | Eh |
| Total enthalpy | -1248.09877334 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04555969 | Eh |
| Rotational entropy | 0.0169342 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08354902 | Eh |
| Final Gibbs free energy | -1248.18232236 | Eh |
Report data
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