GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_8 reaction-8-first_peak_minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472874 |
| 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 | H3 | 1.097838 |
| C1 | H4 | 1.099197 |
| C1 | C5 | 1.503311 |
| C1 | H2 | 1.101442 |
| C5 | N44 | 1.332209 |
| C5 | C6 | 1.391989 |
| C6 | H7 | 1.089740 |
| C6 | C8 | 1.416373 |
| C8 | N43 | 1.328459 |
| C8 | C9 | 1.509340 |
| C9 | H11 | 1.096516 |
| C9 | H10 | 1.099421 |
| C9 | H12 | 1.100208 |
| C13 | N43 | 1.420167 |
| C13 | C21 | 1.400236 |
| C13 | C14 | 1.400726 |
| C14 | C15 | 1.393462 |
| C14 | H51 | 1.092210 |
| C15 | H16 | 1.092844 |
| C15 | C17 | 1.393111 |
| C17 | C19 | 1.395662 |
| C17 | H18 | 1.092173 |
| C19 | C21 | 1.391640 |
| C19 | H20 | 1.092788 |
| C21 | H50 | 1.089543 |
| C22 | C23 | 1.407434 |
| C22 | N44 | 1.395696 |
| C22 | C30 | 1.410336 |
| C23 | C24 | 1.386633 |
| C23 | H52 | 1.090929 |
| C24 | C26 | 1.400518 |
| C24 | H25 | 1.092936 |
| C26 | C28 | 1.388243 |
| C26 | H27 | 1.091852 |
| C28 | C30 | 1.397263 |
| C28 | H29 | 1.091474 |
| C30 | H53 | 1.098415 |
| C31 | H49 | 1.105939 |
| C31 | N45 | 1.414054 |
| C31 | H47 | 1.106175 |
| C31 | H48 | 1.106936 |
| C32 | C41 | 1.444757 |
| C32 | H33 | 1.091966 |
| C32 | C34 | 1.370566 |
| C34 | H35 | 1.092756 |
| C34 | C36 | 1.442035 |
| C36 | C38 | 1.355777 |
| C36 | H37 | 1.089503 |
| C38 | C39 | 1.441907 |
| C38 | F54 | 1.336612 |
| C39 | H40 | 1.093106 |
| C39 | Nb46 | 2.220497 |
| C39 | C41 | 1.477599 |
| C41 | H42 | 1.093822 |
| C41 | Nb46 | 2.226659 |
| N43 | Nb46 | 2.209730 |
| N44 | Nb46 | 2.122076 |
| N45 | Nb46 | 1.761715 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47718683 | Eh |
| Nuclear Repulsion | 3016.63598768 | Eh |
| Electronic Energy | -4265.11317451 | Eh |
| One Electron Energy | -7718.36615623 | Eh |
| Two Electron Energy | 3453.25298172 | Eh |
| Potential Energy | -2446.81900491 | Eh |
| Kinetic Energy | 1198.34181808 | Eh |
| Virial Ratio | 2.04183729 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.51708 | 21.88615 | 0.36908 |
| y | -27.63094 | 27.59279 | -0.03815 |
| z | 35.61549 | -34.12987 | 1.48562 |
| μ [Debye] | 3.89215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47718683 | Eh |
| Dispersion correction | -0.08217321 | Eh |
| Final Single Point Energy | -1248.57546228 | Eh |
| Nuclear Repulsion | 3016.63598768 | Eh |
| Zero point vibrational energy | 0.43605035 | Eh |
| Total enthalpy | -1248.11031393 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04521836 | Eh |
| Rotational entropy | 0.01692538 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08319887 | Eh |
| Final Gibbs free energy | -1248.1935128 | Eh |
Report data
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