GENERAL INFO
| Title: | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_1b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200779 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C7H12NO |
| 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 | 1.312729 |
| N1 | H13 | 1.006849 |
| N1 | H14 | 1.006795 |
| C2 | C3 | 1.438104 |
| C2 | C4 | 1.434747 |
| C3 | C5 | 1.339347 |
| C3 | H8 | 1.082629 |
| C4 | C6 | 1.340883 |
| C4 | H9 | 1.082666 |
| C5 | C7 | 1.474355 |
| C5 | H10 | 1.083417 |
| C6 | C7 | 1.473602 |
| C6 | H11 | 1.083647 |
| C7 | H12 | 1.097953 |
| C7 | H21 | 1.097788 |
| H15 | O20 | 0.956588 |
| C16 | O20 | 1.422879 |
| C16 | H19 | 1.091934 |
| C16 | H17 | 1.091724 |
| C16 | H18 | 1.088864 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -403.73012031 | Eh |
| Nuclear Repulsion | 420.85239107 | Eh |
| Electronic Energy | -824.58251138 | Eh |
| One Electron Energy | -1368.62484428 | Eh |
| Two Electron Energy | 544.04233290 | Eh |
| Potential Energy | -805.65450133 | Eh |
| Kinetic Energy | 401.92438103 | Eh |
| Virial Ratio | 2.00449273 | |
| Dispersion correction | -0.005742139 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.40617 | 9.14061 | 1.73444 |
| y | -0.10719 | 0.31868 | 0.21149 |
| z | 1.13171 | -1.13091 | 0.00080 |
| μ [Debye] | 4.44125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -403.73012031 | Eh |
| Final Single Point Energy | -403.73714021 | |
| Nuclear Repulsion | 420.85239107 | Eh |
| Zero point vibrational energy | 0.18340508 | Eh |
| Dispersion correction | -0.005742139 | Eh |
Report data
This HTML file
