GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS_H/reaction_8 reaction-8-nebtsh-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472916 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.504426 |
| C1 | H3 | 1.096151 |
| C1 | H4 | 1.100416 |
| C1 | H2 | 1.100088 |
| C5 | C6 | 1.404049 |
| C5 | N44 | 1.333740 |
| C6 | H7 | 1.089275 |
| C6 | C8 | 1.406611 |
| C8 | N43 | 1.332987 |
| C8 | C9 | 1.505884 |
| C9 | H11 | 1.096357 |
| C9 | H10 | 1.099955 |
| C9 | H12 | 1.100200 |
| C13 | N43 | 1.420017 |
| C13 | C21 | 1.399590 |
| C13 | C14 | 1.399536 |
| C14 | H51 | 1.092957 |
| C14 | C15 | 1.393696 |
| C15 | H16 | 1.092890 |
| C15 | C17 | 1.394143 |
| C17 | H18 | 1.092220 |
| C17 | C19 | 1.395556 |
| C19 | C21 | 1.391308 |
| C19 | H20 | 1.092472 |
| C21 | H50 | 1.092037 |
| C22 | C30 | 1.399141 |
| C22 | C23 | 1.398465 |
| C22 | N44 | 1.420781 |
| C23 | C24 | 1.392145 |
| C23 | H52 | 1.092504 |
| C24 | H25 | 1.092626 |
| C24 | C26 | 1.394663 |
| C26 | H27 | 1.092263 |
| C26 | C28 | 1.393768 |
| C28 | C30 | 1.392944 |
| C28 | H29 | 1.092574 |
| C30 | H53 | 1.092954 |
| C31 | H49 | 1.105807 |
| C31 | N45 | 1.414363 |
| C31 | H47 | 1.105388 |
| C31 | H48 | 1.106168 |
| C32 | H33 | 1.091505 |
| C32 | C34 | 1.375135 |
| C32 | C41 | 1.423491 |
| C34 | H35 | 1.093211 |
| C34 | C36 | 1.416780 |
| C36 | C38 | 1.436717 |
| C36 | H37 | 1.097802 |
| C36 | Nb46 | 2.385112 |
| C38 | F54 | 1.597496 |
| C38 | Nb46 | 2.048469 |
| C38 | C39 | 1.423757 |
| C39 | C41 | 1.371417 |
| C39 | H40 | 1.091824 |
| C41 | H42 | 1.093690 |
| N43 | Nb46 | 2.159263 |
| N44 | Nb46 | 2.147323 |
| N45 | Nb46 | 1.754702 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47573477 | Eh |
| Nuclear Repulsion | 2929.15373634 | Eh |
| Electronic Energy | -4177.62947112 | Eh |
| One Electron Energy | -7543.57077623 | Eh |
| Two Electron Energy | 3365.94130511 | Eh |
| Potential Energy | -2446.88358321 | Eh |
| Kinetic Energy | 1198.40784844 | Eh |
| Virial Ratio | 2.04177867 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.08133 | 16.14456 | 0.06323 |
| y | -7.32788 | 7.87055 | 0.54267 |
| z | 31.01280 | -29.76381 | 1.24899 |
| μ [Debye] | 3.46512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47573477 | Eh |
| Dispersion correction | -0.07734151 | Eh |
| Final Single Point Energy | -1248.55362481 | Eh |
| Nuclear Repulsion | 2929.15373634 | Eh |
| Zero point vibrational energy | 0.43393348 | Eh |
| Total enthalpy | -1248.09116351 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04583567 | Eh |
| Rotational entropy | 0.01702777 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08391857 | Eh |
| Final Gibbs free energy | -1248.17334729 | Eh |
Report data
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