GENERAL INFO
| Title: | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_3d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200771 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H20NO3 |
| 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 | 1.466476 |
| N1 | H15 | 1.058619 |
| N1 | H13 | 1.038910 |
| N1 | H14 | 1.017073 |
| C2 | C4 | 1.382989 |
| C2 | C3 | 1.382462 |
| C3 | C5 | 1.386392 |
| C3 | H8 | 1.083034 |
| C4 | C6 | 1.386178 |
| C4 | H9 | 1.083578 |
| C5 | C7 | 1.386562 |
| C5 | H10 | 1.081642 |
| C6 | C7 | 1.387062 |
| C6 | H11 | 1.081742 |
| C7 | H12 | 1.081786 |
| C16 | O20 | 1.421648 |
| C16 | H18 | 1.091504 |
| C16 | H19 | 1.090657 |
| C16 | H17 | 1.088528 |
| O20 | H21 | 0.975751 |
| C22 | O26 | 1.429815 |
| C22 | H25 | 1.090254 |
| C22 | H24 | 1.089970 |
| C22 | H23 | 1.087448 |
| O26 | H27 | 0.956996 |
| C28 | O32 | 1.428927 |
| C28 | H30 | 1.090683 |
| C28 | H31 | 1.090317 |
| C28 | H29 | 1.087355 |
| O32 | H33 | 0.956887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -635.26972179 | Eh |
| Nuclear Repulsion | 817.19104268 | Eh |
| Electronic Energy | -1452.46076447 | Eh |
| One Electron Energy | -2471.06402490 | Eh |
| Two Electron Energy | 1018.60326042 | Eh |
| Potential Energy | -1267.72533476 | Eh |
| Kinetic Energy | 632.45561297 | Eh |
| Virial Ratio | 2.00444950 | |
| Dispersion correction | -0.011363441 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.26992 | -8.83325 | 0.43667 |
| y | 8.29167 | -7.27654 | 1.01513 |
| z | -2.11679 | 1.84080 | -0.27598 |
| μ [Debye] | 2.89513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -635.26972179 | Eh |
| Final Single Point Energy | -635.28786484 | |
| Nuclear Repulsion | 817.19104268 | Eh |
| Zero point vibrational energy | 0.29368801 | Eh |
| Dispersion correction | -0.011363441 | Eh |
Report data
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