GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200795 |
| 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 | 1.472623 |
| N1 | H14 | 1.064027 |
| N1 | H13 | 1.018592 |
| N1 | H15 | 1.016985 |
| C2 | C3 | 1.382302 |
| C2 | C4 | 1.380789 |
| C3 | C5 | 1.385689 |
| C3 | H8 | 1.082983 |
| C4 | C6 | 1.386618 |
| C4 | H9 | 1.083874 |
| C5 | C7 | 1.387544 |
| C5 | H10 | 1.081521 |
| C6 | C7 | 1.386362 |
| C6 | H11 | 1.081428 |
| C7 | H12 | 1.081664 |
| O16 | H18 | 0.979103 |
| O16 | H17 | 0.956536 |
| O19 | H20 | 0.957682 |
| O19 | H21 | 0.957644 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -440.91416050 | Eh |
| Nuclear Repulsion | 429.49037651 | Eh |
| Electronic Energy | -870.40453702 | Eh |
| One Electron Energy | -1439.21240139 | Eh |
| Two Electron Energy | 568.80786437 | Eh |
| Potential Energy | -879.95071338 | Eh |
| Kinetic Energy | 439.03655288 | Eh |
| Virial Ratio | 2.00427665 | |
| Dispersion correction | -0.005755058 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.80270 | -5.38591 | 2.41679 |
| y | -0.22027 | -0.49647 | -0.71674 |
| z | 0.36439 | -0.43888 | -0.07449 |
| μ [Debye] | 6.41024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -440.9141605 | Eh |
| Final Single Point Energy | -440.92023202 | |
| Nuclear Repulsion | 429.49037651 | Eh |
| Zero point vibrational energy | 0.18204008 | Eh |
| Dispersion correction | -0.005755058 | Eh |
Report data
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