GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-3-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472377 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H12N2Ti |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.416529 |
| C1 | C2 | 1.412883 |
| C1 | H16 | 1.088482 |
| C1 | Ti6 | 2.379102 |
| C2 | C3 | 1.418661 |
| C2 | H13 | 1.090396 |
| C2 | Ti6 | 2.429724 |
| C3 | H12 | 1.089792 |
| C3 | C4 | 1.412382 |
| C4 | H14 | 1.088881 |
| C4 | C5 | 1.418618 |
| C4 | Ti6 | 2.403377 |
| C5 | H15 | 1.088711 |
| C5 | Ti6 | 2.346899 |
| Ti6 | N10 | 1.679607 |
| Ti6 | N11 | 1.903482 |
| C7 | H17 | 1.094535 |
| C7 | H21 | 1.093398 |
| C7 | C8 | 1.324066 |
| C8 | C9 | 1.307309 |
| C9 | H22 | 1.095453 |
| C9 | H23 | 1.090861 |
| N10 | H18 | 1.019451 |
| N11 | H20 | 1.015958 |
| N11 | H19 | 1.016605 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1269.92189069 | Eh |
| Nuclear Repulsion | 827.88610295 | Eh |
| Electronic Energy | -2097.80799363 | Eh |
| One Electron Energy | -3379.29485547 | Eh |
| Two Electron Energy | 1281.48686183 | Eh |
| Potential Energy | -2533.93812406 | Eh |
| Kinetic Energy | 1264.01623338 | Eh |
| Virial Ratio | 2.00467214 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.24714 | 1.65359 | -0.59355 |
| y | -1.29383 | 1.27136 | -0.02247 |
| z | 2.53859 | -2.01279 | 0.52581 |
| μ [Debye] | 2.01633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1269.92189069 | Eh |
| Dispersion correction | -0.02582279 | Eh |
| Final Single Point Energy | -1269.94802663 | Eh |
| Nuclear Repulsion | 827.88610295 | Eh |
| Zero point vibrational energy | 0.18111873 | Eh |
| Total enthalpy | -1269.75252784 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01829466 | Eh |
| Rotational entropy | 0.01435783 | Eh |
| Translational entropy | 0.01973559 | Eh |
| Final entropy | 0.05238808 | Eh |
| Final Gibbs free energy | -1269.80491592 | Eh |
Report data
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