GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-8-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492533 |
| 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 | 1.499872 |
| C1 | H4 | 1.102953 |
| C1 | H2 | 1.099593 |
| C1 | H3 | 1.098818 |
| C5 | N44 | 1.327740 |
| C5 | C6 | 1.400669 |
| C6 | H7 | 1.090617 |
| C6 | C8 | 1.404675 |
| C8 | N43 | 1.350825 |
| C8 | C9 | 1.507754 |
| C9 | H11 | 1.096698 |
| C9 | H10 | 1.100511 |
| C9 | H12 | 1.101060 |
| C13 | N43 | 1.419936 |
| C13 | C21 | 1.402983 |
| C13 | C14 | 1.404785 |
| C14 | H51 | 1.093015 |
| C14 | C15 | 1.393833 |
| C15 | C17 | 1.392966 |
| C15 | H16 | 1.092927 |
| C17 | H18 | 1.092136 |
| C17 | C19 | 1.396364 |
| C19 | H20 | 1.092858 |
| C19 | C21 | 1.391169 |
| C21 | H50 | 1.090638 |
| C22 | C23 | 1.456501 |
| C22 | N44 | 1.387404 |
| C22 | Nb46 | 2.225202 |
| C22 | C30 | 1.440958 |
| C23 | C24 | 1.431466 |
| C23 | H52 | 1.095264 |
| C23 | Nb46 | 2.363213 |
| C24 | H25 | 1.093082 |
| C24 | C26 | 1.368682 |
| C26 | H27 | 1.091706 |
| C26 | C28 | 1.429692 |
| C28 | H29 | 1.093217 |
| C28 | C30 | 1.364698 |
| C30 | H53 | 1.091208 |
| C31 | H48 | 1.106511 |
| C31 | H49 | 1.105892 |
| C31 | N45 | 1.413396 |
| C31 | H47 | 1.107236 |
| C32 | C41 | 1.398368 |
| C32 | C34 | 1.402334 |
| C32 | H33 | 1.091120 |
| C34 | H35 | 1.092440 |
| C34 | C36 | 1.386134 |
| C36 | H37 | 1.090639 |
| C36 | C38 | 1.399865 |
| C38 | C39 | 1.400448 |
| C38 | F54 | 1.325139 |
| C39 | C41 | 1.406014 |
| C39 | H40 | 1.092264 |
| C41 | H42 | 1.090061 |
| N43 | Nb46 | 2.178248 |
| N44 | Nb46 | 2.058629 |
| N45 | Nb46 | 1.770489 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.45285598 | Eh |
| Nuclear Repulsion | 3005.13710771 | Eh |
| Electronic Energy | -4253.58996370 | Eh |
| One Electron Energy | -7694.81948608 | Eh |
| Two Electron Energy | 3441.22952239 | Eh |
| Potential Energy | -2446.82191130 | Eh |
| Kinetic Energy | 1198.36905532 | Eh |
| Virial Ratio | 2.04179330 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.13437 | 23.49235 | -0.64201 |
| y | 3.51163 | -4.01800 | -0.50637 |
| z | 16.28796 | -15.93106 | 0.35690 |
| μ [Debye] | 2.26773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.45285598 | Eh |
| Dispersion correction | -0.08164451 | Eh |
| Final Single Point Energy | -1248.54791571 | Eh |
| Nuclear Repulsion | 3005.13710771 | Eh |
| Zero point vibrational energy | 0.43503022 | Eh |
| Total enthalpy | -1248.07337852 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03830619 | Eh |
| Rotational entropy | 0.01691073 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.07627205 | Eh |
| Final Gibbs free energy | -1248.14965058 | Eh |
Report data
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