GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-15-preopt-ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472327 |
| 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 | 2.070303 |
| Ta1 | N3 | 2.057939 |
| Ta1 | N2 | 2.024659 |
| Ta1 | N5 | 2.024513 |
| N2 | C35 | 1.440805 |
| N2 | C31 | 1.442932 |
| N3 | C15 | 1.441563 |
| N3 | C19 | 1.441575 |
| N4 | C27 | 1.451941 |
| N4 | C23 | 1.444824 |
| N5 | C38 | 1.440807 |
| N5 | C43 | 1.442951 |
| C6 | C9 | 1.398127 |
| C6 | H8 | 1.092938 |
| C6 | H7 | 1.091683 |
| C9 | H10 | 1.092556 |
| C9 | C11 | 1.398291 |
| C11 | H12 | 1.091695 |
| C11 | H13 | 1.092946 |
| H14 | C15 | 1.110156 |
| C15 | H17 | 1.107746 |
| C15 | H16 | 1.097257 |
| H18 | C19 | 1.107746 |
| C19 | H21 | 1.097261 |
| C19 | H20 | 1.110157 |
| H22 | C23 | 1.102958 |
| C23 | H24 | 1.106151 |
| C23 | H25 | 1.106171 |
| H26 | C27 | 1.107629 |
| C27 | H29 | 1.099010 |
| C27 | H28 | 1.107632 |
| H30 | C31 | 1.098267 |
| C31 | H32 | 1.108157 |
| C31 | H33 | 1.108961 |
| H34 | C35 | 1.109145 |
| C35 | H37 | 1.108129 |
| C35 | H36 | 1.098248 |
| C38 | H41 | 1.098246 |
| C38 | H39 | 1.108128 |
| C38 | H40 | 1.109137 |
| H42 | C43 | 1.108948 |
| C43 | H44 | 1.108156 |
| C43 | H45 | 1.098268 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39200227 | Eh |
| Nuclear Repulsion | 1438.80933602 | Eh |
| Electronic Energy | -2150.20133829 | Eh |
| One Electron Energy | -3841.92666421 | Eh |
| Two Electron Energy | 1691.72532592 | Eh |
| Potential Energy | -1377.19191054 | Eh |
| Kinetic Energy | 665.79990827 | Eh |
| Virial Ratio | 2.06847717 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.58687 | 4.53167 | -0.05520 |
| y | -0.03764 | 0.03827 | 0.00062 |
| z | -15.39690 | 14.94522 | -0.45168 |
| μ [Debye] | 1.15663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39200227 | Eh |
| Dispersion correction | -0.05493304 | Eh |
| Final Single Point Energy | -711.44852309 | Eh |
| Nuclear Repulsion | 1438.80933602 | Eh |
| Zero point vibrational energy | 0.39838004 | Eh |
| Total enthalpy | -711.02538685 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03473839 | Eh |
| Rotational entropy | 0.01549395 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07106102 | Eh |
| Final Gibbs free energy | -711.09540725 | Eh |
Report data
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