GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-3-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472438 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C8H12N2Ti |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.416131 |
| C1 | C2 | 1.412308 |
| C1 | H16 | 1.088502 |
| C1 | Ti6 | 2.378377 |
| C2 | H13 | 1.090086 |
| C2 | C3 | 1.418801 |
| C2 | Ti6 | 2.422512 |
| C3 | C4 | 1.412192 |
| C3 | H12 | 1.089601 |
| C4 | H14 | 1.088807 |
| C4 | C5 | 1.418591 |
| C4 | Ti6 | 2.403112 |
| C5 | H15 | 1.088891 |
| C5 | Ti6 | 2.348712 |
| Ti6 | C7 | 2.372328 |
| Ti6 | N10 | 1.693113 |
| Ti6 | N11 | 1.899520 |
| C7 | H21 | 1.093317 |
| C7 | H17 | 1.093278 |
| C7 | C8 | 1.341067 |
| C8 | C9 | 1.312871 |
| C9 | H22 | 1.095569 |
| C9 | H23 | 1.089804 |
| N10 | H18 | 1.018802 |
| N11 | H19 | 1.016145 |
| N11 | H20 | 1.015854 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1269.92075593 | Eh |
| Nuclear Repulsion | 835.68179740 | Eh |
| Electronic Energy | -2105.60255332 | Eh |
| One Electron Energy | -3394.69289757 | Eh |
| Two Electron Energy | 1289.09034425 | Eh |
| Potential Energy | -2533.96063059 | Eh |
| Kinetic Energy | 1264.03987467 | Eh |
| Virial Ratio | 2.00465245 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.56702 | 2.04325 | -0.52376 |
| y | -1.35792 | 1.35805 | 0.00013 |
| z | 2.18500 | -1.81827 | 0.36673 |
| μ [Debye] | 1.62520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1269.92075593 | Eh |
| Dispersion correction | -0.02582209 | Eh |
| Final Single Point Energy | -1269.9471285 | Eh |
| Nuclear Repulsion | 835.6817974 | Eh |
Report data
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