GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-8-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501353 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C24H25FN3Nb |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.096752 |
| C1 | H2 | 1.100049 |
| C1 | C5 | 1.504333 |
| C1 | H4 | 1.100226 |
| C5 | C6 | 1.396637 |
| C5 | N44 | 1.347905 |
| C6 | H7 | 1.090137 |
| C6 | C8 | 1.425544 |
| C8 | N43 | 1.318644 |
| C8 | C9 | 1.503472 |
| C9 | H11 | 1.096177 |
| C9 | H12 | 1.100176 |
| C9 | H10 | 1.100644 |
| C13 | N43 | 1.421377 |
| C13 | C21 | 1.398546 |
| C13 | C14 | 1.396881 |
| C14 | C15 | 1.393005 |
| C14 | H51 | 1.091616 |
| C15 | C17 | 1.394308 |
| C15 | H16 | 1.092729 |
| C17 | H18 | 1.092312 |
| C17 | C19 | 1.394784 |
| C19 | H20 | 1.092715 |
| C19 | C21 | 1.392940 |
| C21 | H50 | 1.092086 |
| C22 | N44 | 1.409548 |
| C22 | C30 | 1.401894 |
| C22 | C23 | 1.403753 |
| C23 | C24 | 1.393897 |
| C23 | H52 | 1.097342 |
| C24 | H25 | 1.092261 |
| C24 | C26 | 1.392898 |
| C26 | C28 | 1.396257 |
| C26 | H27 | 1.092155 |
| C28 | H29 | 1.092758 |
| C28 | C30 | 1.390874 |
| C30 | H53 | 1.092102 |
| C31 | H48 | 1.104984 |
| C31 | N45 | 1.414803 |
| C31 | H47 | 1.106254 |
| C31 | H49 | 1.105603 |
| C32 | C34 | 1.387617 |
| C32 | C41 | 1.406570 |
| C32 | H33 | 1.091482 |
| C34 | C36 | 1.402687 |
| C34 | H35 | 1.094779 |
| C36 | H37 | 1.098843 |
| C36 | C38 | 1.467912 |
| C38 | Nb46 | 2.102384 |
| C38 | F54 | 1.402572 |
| C38 | C39 | 1.456464 |
| C39 | C41 | 1.387366 |
| C39 | H40 | 1.093441 |
| C41 | H42 | 1.094480 |
| N43 | Nb46 | 2.146773 |
| N44 | Nb46 | 2.109787 |
| N45 | Nb46 | 1.762048 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.46732213 | Eh |
| Nuclear Repulsion | 2945.73884298 | Eh |
| Electronic Energy | -4194.20616512 | Eh |
| One Electron Energy | -7576.07668353 | Eh |
| Two Electron Energy | 3381.87051841 | Eh |
| Potential Energy | -2446.79765412 | Eh |
| Kinetic Energy | 1198.33033199 | Eh |
| Virial Ratio | 2.04183904 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.73196 | 19.71326 | -0.01871 |
| y | 14.56245 | -13.40639 | 1.15606 |
| z | 38.32801 | -36.68337 | 1.64464 |
| μ [Debye] | 5.11000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.46732213 | Eh |
| Dispersion correction | -0.07871011 | Eh |
| Final Single Point Energy | -1248.54603225 | Eh |
| Nuclear Repulsion | 2945.73884298 | Eh |
| Zero point vibrational energy | 0.43463142 | Eh |
| Total enthalpy | -1248.08238284 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04549447 | Eh |
| Rotational entropy | 0.01700269 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08355229 | Eh |
| Final Gibbs free energy | -1248.16593514 | Eh |
Report data
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