GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-8-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492668 |
| 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 | C5 | 1.499872 |
| C1 | H4 | 1.102953 |
| C1 | H2 | 1.099592 |
| C1 | H3 | 1.098819 |
| C5 | N44 | 1.327743 |
| C5 | C6 | 1.400666 |
| C6 | H7 | 1.090617 |
| C6 | C8 | 1.404666 |
| C8 | N43 | 1.350816 |
| C8 | C9 | 1.507755 |
| C9 | H11 | 1.096698 |
| C9 | H10 | 1.100513 |
| C9 | H12 | 1.101060 |
| C13 | N43 | 1.419931 |
| C13 | C21 | 1.402975 |
| C13 | C14 | 1.404788 |
| C14 | H51 | 1.093020 |
| C14 | C15 | 1.393830 |
| C15 | C17 | 1.392967 |
| C15 | H16 | 1.092927 |
| C17 | H18 | 1.092136 |
| C17 | C19 | 1.396365 |
| C19 | H20 | 1.092858 |
| C19 | C21 | 1.391169 |
| C21 | H50 | 1.090638 |
| C22 | C23 | 1.456515 |
| C22 | N44 | 1.387412 |
| C22 | Nb46 | 2.225224 |
| C22 | C30 | 1.440957 |
| C23 | C24 | 1.431470 |
| C23 | H52 | 1.095274 |
| C23 | Nb46 | 2.363115 |
| C24 | H25 | 1.093082 |
| C24 | C26 | 1.368686 |
| C26 | H27 | 1.091705 |
| C26 | C28 | 1.429703 |
| C28 | H29 | 1.093216 |
| C28 | C30 | 1.364696 |
| C30 | H53 | 1.091205 |
| C31 | H48 | 1.106514 |
| C31 | H49 | 1.105894 |
| C31 | N45 | 1.413400 |
| C31 | H47 | 1.107229 |
| C32 | C41 | 1.398364 |
| C32 | C34 | 1.402324 |
| C32 | H33 | 1.091118 |
| C34 | H35 | 1.092441 |
| C34 | C36 | 1.386142 |
| C36 | H37 | 1.090638 |
| C36 | C38 | 1.399913 |
| C38 | C39 | 1.400428 |
| C38 | F54 | 1.325135 |
| C39 | C41 | 1.406018 |
| C39 | H40 | 1.092269 |
| C41 | H42 | 1.090062 |
| N43 | Nb46 | 2.178192 |
| N44 | Nb46 | 2.058632 |
| N45 | Nb46 | 1.770475 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.46627108 | Eh |
| Nuclear Repulsion | 2993.99188177 | Eh |
| Electronic Energy | -4242.45815285 | Eh |
| One Electron Energy | -7672.45181212 | Eh |
| Two Electron Energy | 3429.99365927 | Eh |
| Potential Energy | -2446.79515323 | Eh |
| Kinetic Energy | 1198.32888214 | Eh |
| Virial Ratio | 2.04183942 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.13437 | 23.49236 | -0.64200 |
| y | 3.51163 | -4.01800 | -0.50637 |
| z | 16.28796 | -15.93107 | 0.35689 |
| μ [Debye] | 2.26769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.46627108 | Eh |
| Dispersion correction | -0.08164451 | Eh |
| Final Single Point Energy | -1248.54791559 | Eh |
| Nuclear Repulsion | 2993.99188177 | Eh |
| Zero point vibrational energy | 0.43489624 | Eh |
| Total enthalpy | -1248.08445802 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04423113 | Eh |
| Rotational entropy | 0.01692355 | Eh |
| Translational entropy | 0.02105513 | Eh |
| Final entropy | 0.08220981 | Eh |
| Final Gibbs free energy | -1248.16666783 | Eh |
Report data
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