GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-15-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492522 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076847 |
| Ta1 | N3 | 2.055669 |
| Ta1 | C6 | 2.411988 |
| Ta1 | N2 | 2.010745 |
| Ta1 | N5 | 2.037986 |
| N2 | C35 | 1.440775 |
| N2 | C31 | 1.444958 |
| N3 | C19 | 1.440801 |
| N3 | C15 | 1.442965 |
| N4 | C27 | 1.453234 |
| N4 | C23 | 1.437200 |
| N5 | C38 | 1.440372 |
| N5 | C43 | 1.441370 |
| C6 | H7 | 1.092880 |
| C6 | H8 | 1.093619 |
| C6 | C9 | 1.413785 |
| C9 | C11 | 1.383749 |
| C9 | H10 | 1.092925 |
| C11 | H13 | 1.092226 |
| C11 | H12 | 1.090637 |
| H14 | C15 | 1.110066 |
| C15 | H17 | 1.107623 |
| C15 | H16 | 1.097371 |
| H18 | C19 | 1.107684 |
| C19 | H21 | 1.096665 |
| C19 | H20 | 1.109953 |
| H22 | C23 | 1.110162 |
| C23 | H25 | 1.095784 |
| C23 | H24 | 1.109391 |
| H26 | C27 | 1.108335 |
| C27 | H29 | 1.098275 |
| C27 | H28 | 1.108131 |
| H30 | C31 | 1.098389 |
| C31 | H33 | 1.107869 |
| C31 | H32 | 1.108001 |
| H34 | C35 | 1.108483 |
| C35 | H37 | 1.108009 |
| C35 | H36 | 1.097985 |
| C38 | H39 | 1.108266 |
| C38 | H40 | 1.109655 |
| C38 | H41 | 1.098357 |
| H42 | C43 | 1.110016 |
| C43 | H44 | 1.108196 |
| C43 | H45 | 1.098329 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39162650 | Eh |
| Nuclear Repulsion | 1441.28631869 | Eh |
| Electronic Energy | -2152.67794518 | Eh |
| One Electron Energy | -3846.59117353 | Eh |
| Two Electron Energy | 1693.91322834 | Eh |
| Potential Energy | -1377.62831478 | Eh |
| Kinetic Energy | 666.23668828 | Eh |
| Virial Ratio | 2.06777612 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.33728 | 5.18981 | -0.14747 |
| y | 8.55988 | -8.64551 | -0.08563 |
| z | -17.09122 | 16.64321 | -0.44801 |
| μ [Debye] | 1.21845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.3916265 | Eh |
| Dispersion correction | -0.05488114 | Eh |
| Final Single Point Energy | -711.44914325 | Eh |
| Nuclear Repulsion | 1441.28631869 | Eh |
| Zero point vibrational energy | 0.39791634 | Eh |
| Total enthalpy | -711.02410613 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03567772 | Eh |
| Rotational entropy | 0.01551326 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07201966 | Eh |
| Final Gibbs free energy | -711.0961258 | Eh |
Report data
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