GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-15-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472326 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076857 |
| Ta1 | N3 | 2.055676 |
| Ta1 | C6 | 2.411991 |
| Ta1 | N2 | 2.010733 |
| Ta1 | N5 | 2.037979 |
| N2 | C35 | 1.440774 |
| N2 | C31 | 1.444959 |
| N3 | C19 | 1.440802 |
| N3 | C15 | 1.442970 |
| N4 | C27 | 1.453234 |
| N4 | C23 | 1.437204 |
| N5 | C38 | 1.440372 |
| N5 | C43 | 1.441370 |
| C6 | H7 | 1.092878 |
| C6 | H8 | 1.093619 |
| C6 | C9 | 1.413783 |
| C9 | C11 | 1.383747 |
| C9 | H10 | 1.092925 |
| C11 | H13 | 1.092226 |
| C11 | H12 | 1.090638 |
| H14 | C15 | 1.110067 |
| C15 | H17 | 1.107622 |
| C15 | H16 | 1.097371 |
| H18 | C19 | 1.107684 |
| C19 | H21 | 1.096665 |
| C19 | H20 | 1.109955 |
| H22 | C23 | 1.110162 |
| C23 | H25 | 1.095784 |
| C23 | H24 | 1.109390 |
| H26 | C27 | 1.108337 |
| C27 | H29 | 1.098274 |
| C27 | H28 | 1.108130 |
| H30 | C31 | 1.098389 |
| C31 | H33 | 1.107867 |
| C31 | H32 | 1.108001 |
| H34 | C35 | 1.108482 |
| C35 | H37 | 1.108010 |
| C35 | H36 | 1.097985 |
| C38 | H39 | 1.108265 |
| C38 | H40 | 1.109655 |
| C38 | H41 | 1.098356 |
| H42 | C43 | 1.110018 |
| C43 | H44 | 1.108195 |
| C43 | H45 | 1.098330 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39358772 | Eh |
| Nuclear Repulsion | 1449.02857740 | Eh |
| Electronic Energy | -2160.42216512 | Eh |
| One Electron Energy | -3862.14792901 | Eh |
| Two Electron Energy | 1701.72576389 | Eh |
| Potential Energy | -1377.64960815 | Eh |
| Kinetic Energy | 666.25602043 | Eh |
| Virial Ratio | 2.06774808 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.29028 | 5.14386 | -0.14642 |
| y | 8.60415 | -8.68968 | -0.08554 |
| z | -17.09713 | 16.64865 | -0.44848 |
| μ [Debye] | 1.21870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39358772 | Eh |
| Dispersion correction | -0.05488165 | Eh |
| Final Single Point Energy | -711.44914179 | Eh |
| Nuclear Repulsion | 1449.0285774 | Eh |
| Zero point vibrational energy | 0.39867374 | Eh |
| Total enthalpy | -711.02570317 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03635404 | Eh |
| Rotational entropy | 0.01549703 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07267975 | Eh |
| Final Gibbs free energy | -711.09830168 | Eh |
Report data
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