GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-16-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472481 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023257 |
| Ta1 | N2 | 2.007781 |
| Ta1 | N3 | 2.031689 |
| Ta1 | N6 | 2.103403 |
| Ta1 | N5 | 2.150507 |
| N2 | C11 | 1.443503 |
| N2 | C7 | 1.441933 |
| N3 | C16 | 1.447620 |
| N3 | C20 | 1.436716 |
| N4 | C28 | 1.446301 |
| N4 | C23 | 1.441764 |
| N5 | C31 | 1.445010 |
| N5 | C52 | 1.355086 |
| N6 | C45 | 1.447002 |
| N6 | C52 | 1.365195 |
| C7 | H10 | 1.108017 |
| C7 | H9 | 1.097434 |
| C7 | H8 | 1.108052 |
| C11 | H13 | 1.108087 |
| C11 | H14 | 1.107656 |
| C11 | H12 | 1.099163 |
| H15 | C16 | 1.099475 |
| C16 | H17 | 1.108335 |
| C16 | H18 | 1.107523 |
| H19 | C20 | 1.108400 |
| C20 | H21 | 1.108098 |
| C20 | H22 | 1.096068 |
| C23 | H25 | 1.095180 |
| C23 | H24 | 1.108385 |
| C23 | H26 | 1.107727 |
| H27 | C28 | 1.108265 |
| C28 | H29 | 1.107689 |
| C28 | H30 | 1.098411 |
| C31 | C37 | 1.525737 |
| C31 | H32 | 1.112636 |
| C31 | C33 | 1.524469 |
| C33 | H34 | 1.097487 |
| C33 | H35 | 1.100661 |
| C33 | H36 | 1.101226 |
| C37 | H39 | 1.099068 |
| C37 | H38 | 1.100061 |
| C37 | H40 | 1.101889 |
| H41 | C42 | 1.100958 |
| C42 | H43 | 1.100576 |
| C42 | H44 | 1.097986 |
| C42 | C45 | 1.527684 |
| C45 | C47 | 1.530286 |
| C45 | H46 | 1.103570 |
| C47 | H49 | 1.101738 |
| C47 | H48 | 1.098776 |
| C47 | H50 | 1.101067 |
| H51 | C52 | 1.098316 |
| C53 | H55 | 1.096218 |
| C53 | C56 | 1.392352 |
| C53 | H54 | 1.091941 |
| C56 | C58 | 1.392120 |
| C56 | H57 | 1.097091 |
| C58 | H59 | 1.094011 |
| C58 | H60 | 1.093787 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63901905 | Eh |
| Nuclear Repulsion | 2372.02174597 | Eh |
| Electronic Energy | -3333.66076502 | Eh |
| One Electron Energy | -6040.46107578 | Eh |
| Two Electron Energy | 2706.80031077 | Eh |
| Potential Energy | -1875.29415403 | Eh |
| Kinetic Energy | 913.65513499 | Eh |
| Virial Ratio | 2.05251860 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.72799 | 75.22595 | 0.49796 |
| y | 38.93323 | -39.30693 | -0.37371 |
| z | 16.10539 | -15.37462 | 0.73077 |
| μ [Debye] | 2.44018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63901905 | Eh |
| Dispersion correction | -0.07999535 | Eh |
| Final Single Point Energy | -961.7190144 | Eh |
| Nuclear Repulsion | 2372.02174597 | Eh |
| Zero point vibrational energy | 0.53483996 | Eh |
| Total enthalpy | -961.15313918 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04810968 | Eh |
| Rotational entropy | 0.01630851 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08551533 | Eh |
| Final Gibbs free energy | -961.2386545 | Eh |
Report data
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