GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_2b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200796 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H12NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.472394 |
| N1 | H13 | 1.062997 |
| N1 | H15 | 1.018699 |
| N1 | H14 | 1.017062 |
| C2 | C4 | 1.382218 |
| C2 | C3 | 1.380780 |
| C3 | C5 | 1.386541 |
| C3 | H8 | 1.083878 |
| C4 | C6 | 1.385698 |
| C4 | H9 | 1.083220 |
| C5 | C7 | 1.386312 |
| C5 | H10 | 1.081423 |
| C6 | C7 | 1.387523 |
| C6 | H11 | 1.081567 |
| C7 | H12 | 1.081676 |
| O16 | H17 | 0.977162 |
| O16 | H18 | 0.956322 |
| O19 | H20 | 0.958296 |
| O19 | H21 | 0.958142 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -440.91371219 | Eh |
| Nuclear Repulsion | 444.59799306 | Eh |
| Electronic Energy | -885.51170525 | Eh |
| One Electron Energy | -1469.28232050 | Eh |
| Two Electron Energy | 583.77061525 | Eh |
| Potential Energy | -879.95270748 | Eh |
| Kinetic Energy | 439.03899529 | Eh |
| Virial Ratio | 2.00427005 | |
| Dispersion correction | -0.006477785 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.98506 | 4.28055 | -1.70452 |
| y | -0.91066 | -0.17237 | -1.08304 |
| z | -0.39903 | 0.40637 | 0.00735 |
| μ [Debye] | 5.13318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -440.91371219 | Eh |
| Nuclear Repulsion | 444.59799306 | Eh |
| Zero point vibrational energy | 0.1822612 | Eh |
| Dispersion correction | -0.006477785 | Eh |
Report data
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