GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_3e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200790 |
| 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 | 1.468581 |
| N1 | H14 | 1.086043 |
| N1 | H15 | 1.018001 |
| N1 | H13 | 1.016376 |
| C2 | C3 | 1.382630 |
| C2 | C4 | 1.381474 |
| C3 | C5 | 1.385896 |
| C3 | H8 | 1.083194 |
| C4 | C6 | 1.386441 |
| C4 | H9 | 1.083881 |
| C5 | C7 | 1.387299 |
| C5 | H10 | 1.081653 |
| C6 | C7 | 1.386335 |
| C6 | H11 | 1.081483 |
| C7 | H12 | 1.081710 |
| O16 | H18 | 0.973672 |
| O16 | H17 | 0.971756 |
| O19 | H21 | 0.957460 |
| O19 | H20 | 0.957243 |
| O22 | H24 | 0.958024 |
| O22 | H23 | 0.957811 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -517.37509279 | Eh |
| Nuclear Repulsion | 526.50313122 | Eh |
| Electronic Energy | -1043.87822402 | Eh |
| One Electron Energy | -1737.37645396 | Eh |
| Two Electron Energy | 693.49822994 | Eh |
| Potential Energy | -1032.60105073 | Eh |
| Kinetic Energy | 515.22595794 | Eh |
| Virial Ratio | 2.00417125 | |
| Dispersion correction | -0.007301074 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.31426 | 6.29558 | -2.01868 |
| y | 0.44638 | -0.87872 | -0.43234 |
| z | 0.11080 | -0.15819 | -0.04739 |
| μ [Debye] | 5.24882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -517.37509279 | Eh |
| Nuclear Repulsion | 526.50313122 | Eh |
| Zero point vibrational energy | 0.20654059 | Eh |
| Dispersion correction | -0.007301074 | Eh |
Report data
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