GENERAL INFO
| Title: | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_1a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200780 |
| 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 | 1.474641 |
| N1 | H15 | 1.057286 |
| N1 | H14 | 1.018810 |
| N1 | H13 | 1.017400 |
| C2 | C4 | 1.382386 |
| C2 | C3 | 1.380335 |
| C3 | C5 | 1.386876 |
| C3 | H8 | 1.083879 |
| C4 | C6 | 1.385570 |
| C4 | H9 | 1.083226 |
| C5 | C7 | 1.386241 |
| C5 | H10 | 1.081407 |
| C6 | C7 | 1.387804 |
| C6 | H11 | 1.081499 |
| C7 | H12 | 1.081642 |
| C16 | O20 | 1.434473 |
| C16 | H18 | 1.089410 |
| C16 | H19 | 1.089076 |
| C16 | H17 | 1.087213 |
| O20 | H21 | 0.957517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -403.74939980 | Eh |
| Nuclear Repulsion | 428.84863235 | Eh |
| Electronic Energy | -832.59803216 | Eh |
| One Electron Energy | -1384.54550200 | Eh |
| Two Electron Energy | 551.94746985 | Eh |
| Potential Energy | -805.67547666 | Eh |
| Kinetic Energy | 401.92607686 | Eh |
| Virial Ratio | 2.00453646 | |
| Dispersion correction | -0.005900226 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.99200 | 7.35398 | -1.63802 |
| y | -0.82350 | -0.17211 | -0.99561 |
| z | 0.31112 | -0.01581 | 0.29532 |
| μ [Debye] | 4.92974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -403.7493998 | Eh |
| Final Single Point Energy | -403.7559381 | |
| Nuclear Repulsion | 428.84863235 | Eh |
| Zero point vibrational energy | 0.18641007 | Eh |
| Dispersion correction | -0.005900226 | Eh |
Report data
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