GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200792 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H14NO3 |
| 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 | 1.468454 |
| N1 | H15 | 1.047959 |
| N1 | H14 | 1.038381 |
| N1 | H13 | 1.016683 |
| C2 | C3 | 1.383367 |
| C2 | C4 | 1.381121 |
| C3 | C5 | 1.385276 |
| C3 | H8 | 1.083667 |
| C4 | C6 | 1.387431 |
| C4 | H9 | 1.082607 |
| C5 | C7 | 1.387832 |
| C5 | H10 | 1.081609 |
| C6 | C7 | 1.385965 |
| C6 | H11 | 1.081654 |
| C7 | H12 | 1.081742 |
| O16 | H17 | 0.976498 |
| O16 | H18 | 0.956257 |
| O19 | H21 | 0.957412 |
| O19 | H20 | 0.957387 |
| O22 | H24 | 0.957836 |
| O22 | H23 | 0.957620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -517.37968709 | Eh |
| Nuclear Repulsion | 528.62842229 | Eh |
| Electronic Energy | -1046.00810938 | Eh |
| One Electron Energy | -1741.61939990 | Eh |
| Two Electron Energy | 695.61129052 | Eh |
| Potential Energy | -1032.60963814 | Eh |
| Kinetic Energy | 515.22995106 | Eh |
| Virial Ratio | 2.00417238 | |
| Dispersion correction | -0.007380999 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.35755 | 4.04971 | -1.30783 |
| y | 4.51236 | -2.75865 | 1.75371 |
| z | -0.18489 | 0.31343 | 0.12854 |
| μ [Debye] | 5.57022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -517.37968709 | Eh |
| Final Single Point Energy | -517.38719267 | |
| Nuclear Repulsion | 528.62842229 | Eh |
| Zero point vibrational energy | 0.20630388 | Eh |
| Dispersion correction | -0.007380999 | Eh |
Report data
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