GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-3-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472314 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H12N2Ti |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H16 | 1.088538 |
| C1 | C2 | 1.412617 |
| C1 | C5 | 1.416142 |
| C1 | Ti6 | 2.378780 |
| C2 | H13 | 1.090046 |
| C2 | C3 | 1.418151 |
| C2 | Ti6 | 2.425570 |
| C3 | H12 | 1.089577 |
| C3 | C4 | 1.412803 |
| C4 | H14 | 1.088817 |
| C4 | C5 | 1.418391 |
| C4 | Ti6 | 2.400020 |
| C5 | H15 | 1.088810 |
| C5 | Ti6 | 2.347618 |
| Ti6 | C7 | 2.372492 |
| Ti6 | N10 | 1.692978 |
| Ti6 | N11 | 1.899622 |
| C7 | H21 | 1.093388 |
| C7 | H17 | 1.093200 |
| C7 | C8 | 1.340949 |
| C8 | C9 | 1.312801 |
| C9 | H22 | 1.095542 |
| C9 | H23 | 1.089814 |
| N10 | H18 | 1.018785 |
| N11 | H19 | 1.016172 |
| N11 | H20 | 1.015888 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1269.91995699 | Eh |
| Nuclear Repulsion | 829.09030147 | Eh |
| Electronic Energy | -2099.01025846 | Eh |
| One Electron Energy | -3381.56066252 | Eh |
| Two Electron Energy | 1282.55040406 | Eh |
| Potential Energy | -2533.59159910 | Eh |
| Kinetic Energy | 1263.67164212 | Eh |
| Virial Ratio | 2.00494457 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.55845 | 2.03323 | -0.52523 |
| y | -1.39465 | 1.38916 | -0.00549 |
| z | 2.15253 | -1.78550 | 0.36703 |
| μ [Debye] | 1.62875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1269.91995699 | Eh |
| Dispersion correction | -0.02581866 | Eh |
| Final Single Point Energy | -1269.94714876 | Eh |
| Nuclear Repulsion | 829.09030147 | Eh |
| Zero point vibrational energy | 0.18136001 | Eh |
| Total enthalpy | -1269.75185571 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01610173 | Eh |
| Rotational entropy | 0.01433218 | Eh |
| Translational entropy | 0.01973559 | Eh |
| Final entropy | 0.0501695 | Eh |
| Final Gibbs free energy | -1269.80075931 | Eh |
Report data
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