GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-16-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492623 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H38N5Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023392 |
| Ta1 | N2 | 2.007459 |
| Ta1 | N3 | 2.031622 |
| Ta1 | N6 | 2.103473 |
| Ta1 | N5 | 2.150678 |
| N2 | C11 | 1.443543 |
| N2 | C7 | 1.441865 |
| N3 | C16 | 1.447562 |
| N3 | C20 | 1.436692 |
| N4 | C28 | 1.446286 |
| N4 | C23 | 1.441811 |
| N5 | C31 | 1.445040 |
| N5 | C52 | 1.355193 |
| N6 | C45 | 1.447019 |
| N6 | C52 | 1.365484 |
| C7 | H10 | 1.108014 |
| C7 | H9 | 1.097427 |
| C7 | H8 | 1.108033 |
| C11 | H13 | 1.108055 |
| C11 | H14 | 1.107642 |
| C11 | H12 | 1.099166 |
| H15 | C16 | 1.099490 |
| C16 | H17 | 1.108357 |
| C16 | H18 | 1.107541 |
| H19 | C20 | 1.108421 |
| C20 | H21 | 1.108123 |
| C20 | H22 | 1.096095 |
| C23 | H25 | 1.095195 |
| C23 | H24 | 1.108391 |
| C23 | H26 | 1.107727 |
| H27 | C28 | 1.108284 |
| C28 | H29 | 1.107704 |
| C28 | H30 | 1.098403 |
| C31 | C37 | 1.525753 |
| C31 | H32 | 1.112610 |
| C31 | C33 | 1.524496 |
| C33 | H34 | 1.097505 |
| C33 | H35 | 1.100671 |
| C33 | H36 | 1.101230 |
| C37 | H39 | 1.099082 |
| C37 | H38 | 1.100072 |
| C37 | H40 | 1.101896 |
| H41 | C42 | 1.100957 |
| C42 | H43 | 1.100585 |
| C42 | H44 | 1.097975 |
| C42 | C45 | 1.527667 |
| C45 | C47 | 1.530342 |
| C45 | H46 | 1.103594 |
| C47 | H49 | 1.101735 |
| C47 | H48 | 1.098796 |
| C47 | H50 | 1.101076 |
| H51 | C52 | 1.098296 |
| C53 | H55 | 1.096189 |
| C53 | C56 | 1.392153 |
| C53 | H54 | 1.091892 |
| C56 | C58 | 1.392368 |
| C56 | H57 | 1.097089 |
| C58 | H59 | 1.094082 |
| C58 | H60 | 1.093866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63902678 | Eh |
| Nuclear Repulsion | 2372.00911360 | Eh |
| Electronic Energy | -3333.64814037 | Eh |
| One Electron Energy | -6040.43862471 | Eh |
| Two Electron Energy | 2706.79048434 | Eh |
| Potential Energy | -1875.29337872 | Eh |
| Kinetic Energy | 913.65435194 | Eh |
| Virial Ratio | 2.05251951 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.75416 | 75.25224 | 0.49807 |
| y | 38.85908 | -39.23169 | -0.37260 |
| z | 16.19139 | -15.46075 | 0.73063 |
| μ [Debye] | 2.43898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63902678 | Eh |
| Dispersion correction | -0.07998883 | Eh |
| Final Single Point Energy | -961.71901561 | Eh |
| Nuclear Repulsion | 2372.0091136 | Eh |
| Zero point vibrational energy | 0.5348304 | Eh |
| Total enthalpy | -961.15314908 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04810868 | Eh |
| Rotational entropy | 0.01630849 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.0855143 | Eh |
| Final Gibbs free energy | -961.23866338 | Eh |
Report data
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