GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-8-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492576 |
| 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 | H4 | 1.101185 |
| C1 | C5 | 1.501027 |
| C1 | H3 | 1.097375 |
| C1 | H2 | 1.099795 |
| C5 | N44 | 1.334106 |
| C5 | C6 | 1.384598 |
| C6 | C8 | 1.422464 |
| C6 | H7 | 1.089508 |
| C8 | N43 | 1.327006 |
| C8 | C9 | 1.510269 |
| C9 | H11 | 1.096332 |
| C9 | H10 | 1.099194 |
| C9 | H12 | 1.099940 |
| C13 | N43 | 1.423403 |
| C13 | C21 | 1.398908 |
| C13 | C14 | 1.399237 |
| C14 | C15 | 1.392956 |
| C14 | H51 | 1.091964 |
| C15 | C17 | 1.393819 |
| C15 | H16 | 1.092887 |
| C17 | C19 | 1.395118 |
| C17 | H18 | 1.092191 |
| C19 | C21 | 1.392286 |
| C19 | H20 | 1.092702 |
| C21 | H50 | 1.090428 |
| C22 | C23 | 1.412885 |
| C22 | N44 | 1.390530 |
| C22 | C30 | 1.418419 |
| C23 | H52 | 1.093970 |
| C23 | C24 | 1.404630 |
| C24 | C26 | 1.382876 |
| C24 | H25 | 1.092075 |
| C26 | H27 | 1.091624 |
| C26 | C28 | 1.407375 |
| C28 | H29 | 1.092968 |
| C28 | C30 | 1.380245 |
| C30 | H53 | 1.091103 |
| C31 | H49 | 1.105207 |
| C31 | H48 | 1.105866 |
| C31 | N45 | 1.412478 |
| C31 | H47 | 1.106738 |
| C32 | H33 | 1.092123 |
| C32 | C41 | 1.364821 |
| C32 | C34 | 1.434933 |
| C34 | H35 | 1.093164 |
| C34 | C36 | 1.364080 |
| C36 | C38 | 1.447970 |
| C36 | H37 | 1.093995 |
| C38 | F54 | 1.379221 |
| C38 | Nb46 | 2.229061 |
| C38 | C39 | 1.473114 |
| C39 | H40 | 1.094614 |
| C39 | C41 | 1.439999 |
| C39 | Nb46 | 2.278391 |
| C41 | H42 | 1.090796 |
| N43 | Nb46 | 2.249193 |
| N44 | Nb46 | 2.104369 |
| N45 | Nb46 | 1.750341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.46631095 | Eh |
| Nuclear Repulsion | 2947.00414107 | Eh |
| Electronic Energy | -4195.47045202 | Eh |
| One Electron Energy | -7578.95836561 | Eh |
| Two Electron Energy | 3383.48791360 | Eh |
| Potential Energy | -2446.76942136 | Eh |
| Kinetic Energy | 1198.30311041 | Eh |
| Virial Ratio | 2.04186186 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.51999 | 29.02744 | 0.50745 |
| y | 6.61881 | -5.94943 | 0.66938 |
| z | 29.05444 | -27.26828 | 1.78616 |
| μ [Debye] | 5.01705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.46631095 | Eh |
| Dispersion correction | -0.08052667 | Eh |
| Final Single Point Energy | -1248.55832114 | Eh |
| Nuclear Repulsion | 2947.00414107 | Eh |
| Zero point vibrational energy | 0.43415091 | Eh |
| Total enthalpy | -1248.08206448 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04388071 | Eh |
| Rotational entropy | 0.01698802 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08192387 | Eh |
| Final Gibbs free energy | -1248.16398835 | Eh |
Report data
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