GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-16-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472673 |
| 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 | 2.023790 |
| Ta1 | N2 | 2.006473 |
| Ta1 | N3 | 2.032019 |
| Ta1 | N6 | 2.103380 |
| Ta1 | N5 | 2.151141 |
| N2 | C11 | 1.443487 |
| N2 | C7 | 1.441552 |
| N3 | C16 | 1.447642 |
| N3 | C20 | 1.436741 |
| N4 | C28 | 1.446206 |
| N4 | C23 | 1.441872 |
| N5 | C52 | 1.355044 |
| N5 | C31 | 1.444851 |
| N6 | C45 | 1.446875 |
| N6 | C52 | 1.365823 |
| C7 | H10 | 1.107910 |
| C7 | H9 | 1.097412 |
| C7 | H8 | 1.108215 |
| C11 | H13 | 1.108046 |
| C11 | H14 | 1.107538 |
| C11 | H12 | 1.099079 |
| H15 | C16 | 1.099646 |
| C16 | H17 | 1.108501 |
| C16 | H18 | 1.107574 |
| H19 | C20 | 1.108353 |
| C20 | H21 | 1.108260 |
| C20 | H22 | 1.096192 |
| C23 | H25 | 1.095118 |
| C23 | H24 | 1.108467 |
| C23 | H26 | 1.107702 |
| H27 | C28 | 1.108415 |
| C28 | H29 | 1.107607 |
| C28 | H30 | 1.098425 |
| C31 | C37 | 1.525808 |
| C31 | H32 | 1.112679 |
| C31 | C33 | 1.524396 |
| C33 | H34 | 1.097461 |
| C33 | H35 | 1.100603 |
| C33 | H36 | 1.101230 |
| C37 | H38 | 1.100238 |
| C37 | H40 | 1.101783 |
| C37 | H39 | 1.099049 |
| H41 | C42 | 1.101041 |
| C42 | H43 | 1.100687 |
| C42 | H44 | 1.097940 |
| C42 | C45 | 1.527776 |
| C45 | C47 | 1.530409 |
| C45 | H46 | 1.103744 |
| C47 | H49 | 1.101770 |
| C47 | H48 | 1.099101 |
| C47 | H50 | 1.100987 |
| H51 | C52 | 1.098267 |
| C53 | H55 | 1.096450 |
| C53 | C56 | 1.392288 |
| C53 | H54 | 1.091803 |
| C56 | C58 | 1.392163 |
| C56 | H57 | 1.097075 |
| C58 | H59 | 1.094036 |
| C58 | H60 | 1.094106 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63899725 | Eh |
| Nuclear Repulsion | 2372.11174147 | Eh |
| Electronic Energy | -3333.75073873 | Eh |
| One Electron Energy | -6040.64432972 | Eh |
| Two Electron Energy | 2706.89359100 | Eh |
| Potential Energy | -1875.29152097 | Eh |
| Kinetic Energy | 913.65252371 | Eh |
| Virial Ratio | 2.05252158 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.61571 | 75.11867 | 0.50296 |
| y | 38.58683 | -38.95864 | -0.37181 |
| z | 17.07680 | -16.34477 | 0.73204 |
| μ [Debye] | 2.44738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63899725 | Eh |
| Dispersion correction | -0.07999574 | Eh |
| Final Single Point Energy | -961.718993 | Eh |
| Nuclear Repulsion | 2372.11174147 | Eh |
| Zero point vibrational energy | 0.53481458 | Eh |
| Total enthalpy | -961.15314306 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04810629 | Eh |
| Rotational entropy | 0.01630826 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08551168 | Eh |
| Final Gibbs free energy | -961.23865475 | Eh |
Report data
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