GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-8-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492515 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C24H25FN3Nb |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.504029 |
| C1 | H3 | 1.096248 |
| C1 | H4 | 1.101050 |
| C1 | H2 | 1.100013 |
| C5 | C6 | 1.404026 |
| C5 | N44 | 1.333205 |
| C6 | H7 | 1.089190 |
| C6 | C8 | 1.406392 |
| C8 | N43 | 1.333061 |
| C8 | C9 | 1.505875 |
| C9 | H11 | 1.096220 |
| C9 | H10 | 1.100369 |
| C9 | H12 | 1.099746 |
| C13 | N43 | 1.420049 |
| C13 | C21 | 1.399514 |
| C13 | C14 | 1.399710 |
| C14 | H51 | 1.093021 |
| C14 | C15 | 1.393618 |
| C15 | H16 | 1.092921 |
| C15 | C17 | 1.394235 |
| C17 | H18 | 1.092220 |
| C17 | C19 | 1.395488 |
| C19 | C21 | 1.391438 |
| C19 | H20 | 1.092496 |
| C21 | H50 | 1.092088 |
| C22 | C30 | 1.399108 |
| C22 | C23 | 1.398350 |
| C22 | N44 | 1.421688 |
| C23 | C24 | 1.392142 |
| C23 | H52 | 1.092478 |
| C24 | H25 | 1.092657 |
| C24 | C26 | 1.394734 |
| C26 | C28 | 1.393920 |
| C26 | H27 | 1.092234 |
| C28 | C30 | 1.393044 |
| C28 | H29 | 1.092727 |
| C30 | H53 | 1.092851 |
| C31 | H49 | 1.105479 |
| C31 | H48 | 1.105716 |
| C31 | N45 | 1.414870 |
| C31 | H47 | 1.105831 |
| C32 | H33 | 1.091480 |
| C32 | C34 | 1.375010 |
| C32 | C41 | 1.423597 |
| C34 | H35 | 1.093159 |
| C34 | C36 | 1.417000 |
| C36 | C38 | 1.437143 |
| C36 | H37 | 1.097756 |
| C36 | Nb46 | 2.384458 |
| C38 | F54 | 1.594405 |
| C38 | Nb46 | 2.049610 |
| C38 | C39 | 1.423899 |
| C39 | C41 | 1.371129 |
| C39 | H40 | 1.091834 |
| C41 | H42 | 1.093632 |
| N43 | Nb46 | 2.161376 |
| N44 | Nb46 | 2.147338 |
| N45 | Nb46 | 1.754896 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.44639644 | Eh |
| Nuclear Repulsion | 2943.22579826 | Eh |
| Electronic Energy | -4191.67219470 | Eh |
| One Electron Energy | -7571.53501611 | Eh |
| Two Electron Energy | 3379.86282141 | Eh |
| Potential Energy | -2446.89935717 | Eh |
| Kinetic Energy | 1198.45296073 | Eh |
| Virial Ratio | 2.04171498 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.00713 | 16.08789 | 0.08075 |
| y | -6.83703 | 7.40056 | 0.56353 |
| z | 30.56179 | -29.34874 | 1.21305 |
| μ [Debye] | 3.40599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.44639644 | Eh |
| Dispersion correction | -0.07728546 | Eh |
| Final Single Point Energy | -1248.55326321 | Eh |
| Nuclear Repulsion | 2943.22579826 | Eh |
| Zero point vibrational energy | 0.43313186 | Eh |
| Total enthalpy | -1248.06277889 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04342401 | Eh |
| Rotational entropy | 0.01699645 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08147559 | Eh |
| Final Gibbs free energy | -1248.14425448 | Eh |
Report data
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