GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-8-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472473 |
| 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 | C5 | 1.504446 |
| C1 | H3 | 1.096160 |
| C1 | H4 | 1.100368 |
| C1 | H2 | 1.100164 |
| C5 | C6 | 1.404157 |
| C5 | N44 | 1.333040 |
| C6 | H7 | 1.089244 |
| C6 | C8 | 1.406645 |
| C8 | N43 | 1.333221 |
| C8 | C9 | 1.506055 |
| C9 | H11 | 1.096321 |
| C9 | H10 | 1.099918 |
| C9 | H12 | 1.100237 |
| C13 | N43 | 1.420129 |
| C13 | C21 | 1.399585 |
| C13 | C14 | 1.399550 |
| C14 | H51 | 1.092959 |
| C14 | C15 | 1.393727 |
| C15 | H16 | 1.092893 |
| C15 | C17 | 1.394149 |
| C17 | H18 | 1.092222 |
| C17 | C19 | 1.395554 |
| C19 | C21 | 1.391298 |
| C19 | H20 | 1.092482 |
| C21 | H50 | 1.092002 |
| C22 | C30 | 1.399567 |
| C22 | N44 | 1.420638 |
| C22 | C23 | 1.398475 |
| C23 | C24 | 1.392142 |
| C23 | H52 | 1.092426 |
| C24 | H25 | 1.092607 |
| C24 | C26 | 1.394765 |
| C26 | C28 | 1.393681 |
| C26 | H27 | 1.092273 |
| C28 | C30 | 1.393009 |
| C28 | H29 | 1.092615 |
| C30 | H53 | 1.092925 |
| C31 | H49 | 1.105879 |
| C31 | H47 | 1.105341 |
| C31 | N45 | 1.414306 |
| C31 | H48 | 1.106169 |
| C32 | H33 | 1.091526 |
| C32 | C34 | 1.375051 |
| C32 | C41 | 1.423570 |
| C34 | H35 | 1.093219 |
| C34 | C36 | 1.417166 |
| C36 | C38 | 1.436759 |
| C36 | H37 | 1.097450 |
| C36 | Nb46 | 2.384256 |
| C38 | F54 | 1.598760 |
| C38 | Nb46 | 2.049795 |
| C38 | C39 | 1.423667 |
| C39 | C41 | 1.371422 |
| C39 | H40 | 1.091828 |
| C41 | H42 | 1.093709 |
| N43 | Nb46 | 2.161067 |
| N44 | Nb46 | 2.147271 |
| N45 | Nb46 | 1.754515 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47616492 | Eh |
| Nuclear Repulsion | 2929.33523140 | Eh |
| Electronic Energy | -4177.81139631 | Eh |
| One Electron Energy | -7543.93488985 | Eh |
| Two Electron Energy | 3366.12349354 | Eh |
| Potential Energy | -2446.87841752 | Eh |
| Kinetic Energy | 1198.40225260 | Eh |
| Virial Ratio | 2.04178389 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.09665 | 16.15786 | 0.06121 |
| y | -7.17780 | 7.67270 | 0.49490 |
| z | 29.28479 | -28.04268 | 1.24211 |
| μ [Debye] | 3.40212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47616492 | Eh |
| Dispersion correction | -0.07736192 | Eh |
| Final Single Point Energy | -1248.55352684 | Eh |
| Nuclear Repulsion | 2929.3352314 | Eh |
| Zero point vibrational energy | 0.43390394 | Eh |
| Total enthalpy | -1248.09035436 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04591077 | Eh |
| Rotational entropy | 0.01702638 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08399229 | Eh |
| Final Gibbs free energy | -1248.17434665 | Eh |
Report data
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