GENERAL INFO
| Title: | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_1c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200778 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C7H12NO |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.362992 |
| N1 | H14 | 1.003979 |
| N1 | H13 | 1.003925 |
| C2 | C3 | 1.406574 |
| C2 | C4 | 1.406089 |
| C3 | C5 | 1.382792 |
| C3 | H8 | 1.083326 |
| C4 | C6 | 1.380942 |
| C4 | H9 | 1.083277 |
| C5 | C7 | 1.399341 |
| C5 | H10 | 1.082913 |
| C6 | C7 | 1.399619 |
| C6 | H11 | 1.083174 |
| C7 | H12 | 1.081857 |
| H15 | O20 | 0.968091 |
| C16 | O20 | 1.473060 |
| C16 | H17 | 1.086002 |
| C16 | H19 | 1.084514 |
| C16 | H18 | 1.084461 |
| O20 | H21 | 1.025070 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -403.71217727 | Eh |
| Nuclear Repulsion | 450.68563074 | Eh |
| Electronic Energy | -854.39780801 | Eh |
| One Electron Energy | -1427.68629854 | Eh |
| Two Electron Energy | 573.28849053 | Eh |
| Potential Energy | -805.58461141 | Eh |
| Kinetic Energy | 401.87243414 | Eh |
| Virial Ratio | 2.00457793 | |
| Dispersion correction | -0.007749649 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.76050 | 3.31307 | -1.44743 |
| y | -2.46300 | 1.28726 | -1.17574 |
| z | -0.47299 | 0.74720 | 0.27421 |
| μ [Debye] | 4.79087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -403.71217727 | Eh |
| Final Single Point Energy | -403.72087155 | |
| Nuclear Repulsion | 450.68563074 | Eh |
| Zero point vibrational energy | 0.18403566 | Eh |
| Dispersion correction | -0.007749649 | Eh |
Report data
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