GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-15-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472810 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076873 |
| Ta1 | N3 | 2.055665 |
| Ta1 | C6 | 2.412226 |
| Ta1 | N2 | 2.010747 |
| Ta1 | N5 | 2.038019 |
| N2 | C35 | 1.440771 |
| N2 | C31 | 1.444949 |
| N3 | C19 | 1.440796 |
| N3 | C15 | 1.442980 |
| N4 | C27 | 1.453243 |
| N4 | C23 | 1.437203 |
| N5 | C38 | 1.440374 |
| N5 | C43 | 1.441372 |
| C6 | H7 | 1.092866 |
| C6 | H8 | 1.093616 |
| C6 | C9 | 1.413773 |
| C9 | C11 | 1.383749 |
| C9 | H10 | 1.092916 |
| C11 | H13 | 1.092224 |
| C11 | H12 | 1.090641 |
| H14 | C15 | 1.110072 |
| C15 | H17 | 1.107623 |
| C15 | H16 | 1.097371 |
| H18 | C19 | 1.107683 |
| C19 | H21 | 1.096668 |
| C19 | H20 | 1.109957 |
| H22 | C23 | 1.110167 |
| C23 | H25 | 1.095788 |
| C23 | H24 | 1.109390 |
| H26 | C27 | 1.108334 |
| C27 | H29 | 1.098270 |
| C27 | H28 | 1.108129 |
| H30 | C31 | 1.098393 |
| C31 | H33 | 1.107867 |
| C31 | H32 | 1.108001 |
| H34 | C35 | 1.108486 |
| C35 | H37 | 1.108013 |
| C35 | H36 | 1.097987 |
| C38 | H39 | 1.108267 |
| C38 | H40 | 1.109656 |
| C38 | H41 | 1.098355 |
| H42 | C43 | 1.110017 |
| C43 | H44 | 1.108199 |
| C43 | H45 | 1.098326 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.36267604 | Eh |
| Nuclear Repulsion | 1421.90391194 | Eh |
| Electronic Energy | -2133.26658799 | Eh |
| One Electron Energy | -3807.71489835 | Eh |
| Two Electron Energy | 1674.44831037 | Eh |
| Potential Energy | -1377.40908653 | Eh |
| Kinetic Energy | 666.04641049 | Eh |
| Virial Ratio | 2.06803770 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.33377 | 5.18608 | -0.14769 |
| y | 8.62326 | -8.71054 | -0.08728 |
| z | -17.09045 | 16.64259 | -0.44786 |
| μ [Debye] | 1.21904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.36267604 | Eh |
| Dispersion correction | -0.05488218 | Eh |
| Final Single Point Energy | -711.44914385 | Eh |
| Nuclear Repulsion | 1421.90391194 | Eh |
| Zero point vibrational energy | 0.39542988 | Eh |
| Total enthalpy | -710.99649179 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03690663 | Eh |
| Rotational entropy | 0.0155581 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07329342 | Eh |
| Final Gibbs free energy | -711.06978521 | Eh |
Report data
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