GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200797 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H12NO2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.468380 |
| N1 | H14 | 1.040729 |
| N1 | H15 | 1.040550 |
| N1 | H13 | 1.016094 |
| C2 | C3 | 1.383305 |
| C2 | C4 | 1.380470 |
| C3 | C5 | 1.385422 |
| C3 | H8 | 1.083218 |
| C4 | C6 | 1.387310 |
| C4 | H9 | 1.083834 |
| C5 | C7 | 1.388037 |
| C5 | H10 | 1.081634 |
| C6 | C7 | 1.385947 |
| C6 | H11 | 1.081491 |
| C7 | H12 | 1.081664 |
| O16 | H17 | 0.958050 |
| O16 | H18 | 0.957843 |
| O19 | H20 | 0.958035 |
| O19 | H21 | 0.957829 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -440.91737391 | Eh |
| Nuclear Repulsion | 442.83356614 | Eh |
| Electronic Energy | -883.75094006 | Eh |
| One Electron Energy | -1465.75769361 | Eh |
| Two Electron Energy | 582.00675355 | Eh |
| Potential Energy | -879.96295180 | Eh |
| Kinetic Energy | 439.04557789 | Eh |
| Virial Ratio | 2.00426333 | |
| Dispersion correction | -0.006553299 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.57933 | 3.28820 | -2.29112 |
| y | 0.00454 | 0.00293 | 0.00747 |
| z | -0.14249 | -0.21864 | -0.36113 |
| μ [Debye] | 5.89551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -440.91737391 | Eh |
| Final Single Point Energy | -440.92395846 | |
| Nuclear Repulsion | 442.83356614 | Eh |
| Zero point vibrational energy | 0.18124604 | Eh |
| Dispersion correction | -0.006553299 | Eh |
Report data
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