GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_3d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200791 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H14NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.469206 |
| N1 | H15 | 1.047868 |
| N1 | H13 | 1.037133 |
| N1 | H14 | 1.017349 |
| C2 | C3 | 1.383578 |
| C2 | C4 | 1.381134 |
| C3 | C5 | 1.385267 |
| C3 | H8 | 1.083451 |
| C4 | C6 | 1.387397 |
| C4 | H9 | 1.082630 |
| C5 | C7 | 1.387856 |
| C5 | H10 | 1.081629 |
| C6 | C7 | 1.385966 |
| C6 | H11 | 1.081627 |
| C7 | H12 | 1.081751 |
| O16 | H17 | 0.957892 |
| O16 | H18 | 0.957759 |
| O19 | H21 | 0.976432 |
| O19 | H20 | 0.956341 |
| O22 | H24 | 0.957464 |
| O22 | H23 | 0.957420 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -517.37992315 | Eh |
| Nuclear Repulsion | 523.86742783 | Eh |
| Electronic Energy | -1041.24735098 | Eh |
| One Electron Energy | -1732.12585332 | Eh |
| Two Electron Energy | 690.87850234 | Eh |
| Potential Energy | -1032.60757425 | Eh |
| Kinetic Energy | 515.22765109 | Eh |
| Virial Ratio | 2.00417732 | |
| Dispersion correction | -0.007387804 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.03625 | 5.04321 | -1.99304 |
| y | 2.96525 | -1.59430 | 1.37095 |
| z | 0.89222 | -0.73084 | 0.16138 |
| μ [Debye] | 6.16236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -517.37992315 | Eh |
| Nuclear Repulsion | 523.86742783 | Eh |
| Zero point vibrational energy | 0.20647796 | Eh |
| Dispersion correction | -0.007387804 | Eh |
Report data
This HTML file
