GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-8-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492615 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C24H25FN3Nb |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.101214 |
| C1 | C5 | 1.500982 |
| C1 | H3 | 1.097440 |
| C1 | H2 | 1.099778 |
| C5 | N44 | 1.334109 |
| C5 | C6 | 1.384617 |
| C6 | C8 | 1.422443 |
| C6 | H7 | 1.089546 |
| C8 | N43 | 1.327073 |
| C8 | C9 | 1.510266 |
| C9 | H11 | 1.096399 |
| C9 | H10 | 1.099294 |
| C9 | H12 | 1.099955 |
| C13 | N43 | 1.423412 |
| C13 | C21 | 1.398919 |
| C13 | C14 | 1.399245 |
| C14 | C15 | 1.392942 |
| C14 | H51 | 1.091973 |
| C15 | C17 | 1.393829 |
| C15 | H16 | 1.092888 |
| C17 | C19 | 1.395105 |
| C17 | H18 | 1.092182 |
| C19 | C21 | 1.392277 |
| C19 | H20 | 1.092708 |
| C21 | H50 | 1.090408 |
| C22 | C23 | 1.412886 |
| C22 | N44 | 1.390450 |
| C22 | C30 | 1.418310 |
| C23 | H52 | 1.094067 |
| C23 | C24 | 1.404547 |
| C24 | C26 | 1.382862 |
| C24 | H25 | 1.092085 |
| C26 | H27 | 1.091598 |
| C26 | C28 | 1.407344 |
| C28 | H29 | 1.092904 |
| C28 | C30 | 1.380227 |
| C30 | H53 | 1.091096 |
| C31 | H49 | 1.105175 |
| C31 | H48 | 1.105911 |
| C31 | N45 | 1.412543 |
| C31 | H47 | 1.106869 |
| C32 | H33 | 1.092099 |
| C32 | C41 | 1.364807 |
| C32 | C34 | 1.434967 |
| C34 | H35 | 1.093210 |
| C34 | C36 | 1.364016 |
| C36 | C38 | 1.447923 |
| C36 | H37 | 1.093972 |
| C38 | F54 | 1.379186 |
| C38 | Nb46 | 2.229257 |
| C38 | C39 | 1.473152 |
| C39 | H40 | 1.094555 |
| C39 | C41 | 1.440011 |
| C39 | Nb46 | 2.277666 |
| C41 | H42 | 1.090760 |
| N43 | Nb46 | 2.249122 |
| N44 | Nb46 | 2.104211 |
| N45 | Nb46 | 1.750350 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.47779437 | Eh |
| Nuclear Repulsion | 2988.19200969 | Eh |
| Electronic Energy | -4236.66980406 | Eh |
| One Electron Energy | -7661.34328444 | Eh |
| Two Electron Energy | 3424.67348038 | Eh |
| Potential Energy | -2446.86302908 | Eh |
| Kinetic Energy | 1198.38523471 | Eh |
| Virial Ratio | 2.04180005 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.51999 | 29.02745 | 0.50746 |
| y | 6.61881 | -5.94944 | 0.66937 |
| z | 29.05444 | -27.26828 | 1.78617 |
| μ [Debye] | 5.01705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.47779437 | Eh |
| Dispersion correction | -0.08052667 | Eh |
| Final Single Point Energy | -1248.55832104 | Eh |
| Nuclear Repulsion | 2988.19200969 | Eh |
| Zero point vibrational energy | 0.43532129 | Eh |
| Total enthalpy | -1248.09450947 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04399516 | Eh |
| Rotational entropy | 0.01692808 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08197838 | Eh |
| Final Gibbs free energy | -1248.17648785 | Eh |
Report data
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