GENERAL INFO
| Title: | /Aniline_Clusters/ACN_Clusters Aniline_ACN_1b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200749 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C8H11N2 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.473153 |
| N1 | H14 | 1.054717 |
| N1 | H15 | 1.018844 |
| N1 | H13 | 1.017426 |
| C2 | C3 | 1.382158 |
| C2 | C4 | 1.380262 |
| C3 | C5 | 1.385315 |
| C3 | H8 | 1.083042 |
| C4 | C6 | 1.386802 |
| C4 | H9 | 1.083869 |
| C5 | C7 | 1.387755 |
| C5 | H10 | 1.081477 |
| C6 | C7 | 1.386099 |
| C6 | H11 | 1.081399 |
| C7 | H12 | 1.081650 |
| C16 | C18 | 1.450923 |
| C16 | N17 | 1.144570 |
| C18 | H21 | 1.088774 |
| C18 | H20 | 1.088769 |
| C18 | H19 | 1.088751 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -420.77465179 | Eh |
| Nuclear Repulsion | 443.74975648 | Eh |
| Electronic Energy | -864.52440827 | Eh |
| One Electron Energy | -1434.71215966 | Eh |
| Two Electron Energy | 570.18775139 | Eh |
| Potential Energy | -839.64771069 | Eh |
| Kinetic Energy | 418.87305890 | Eh |
| Virial Ratio | 2.00453978 | |
| Dispersion correction | -0.005500306 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.58109 | -2.77688 | 1.80421 |
| y | 0.20738 | -0.69012 | -0.48274 |
| z | -0.45223 | 1.21741 | 0.76518 |
| μ [Debye] | 5.13022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -420.77465179 | Eh |
| Nuclear Repulsion | 443.74975648 | Eh |
| Zero point vibrational energy | 0.17984818 | Eh |
| Dispersion correction | -0.005500306 | Eh |
Report data
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