GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_4g |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200783 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H16NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.462565 |
| N1 | H13 | 1.044775 |
| N1 | H14 | 1.027144 |
| N1 | H15 | 1.026511 |
| C2 | C4 | 1.382665 |
| C2 | C3 | 1.381356 |
| C3 | C5 | 1.386571 |
| C3 | H8 | 1.083488 |
| C4 | C6 | 1.385638 |
| C4 | H9 | 1.083310 |
| C5 | C7 | 1.386345 |
| C5 | H10 | 1.081567 |
| C6 | C7 | 1.387402 |
| C6 | H11 | 1.081599 |
| C7 | H12 | 1.081695 |
| O16 | H18 | 0.969080 |
| O16 | H17 | 0.957543 |
| O19 | H20 | 0.967586 |
| O19 | H21 | 0.956424 |
| O22 | H24 | 0.968423 |
| O22 | H23 | 0.958290 |
| O25 | H27 | 0.964770 |
| O25 | H26 | 0.958383 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -593.84191102 | Eh |
| Nuclear Repulsion | 648.32327912 | Eh |
| Electronic Energy | -1242.16519014 | Eh |
| One Electron Energy | -2084.17486908 | Eh |
| Two Electron Energy | 842.00967894 | Eh |
| Potential Energy | -1185.23643925 | Eh |
| Kinetic Energy | 591.39452823 | Eh |
| Virial Ratio | 2.00413833 | |
| Dispersion correction | -0.010514361 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.87797 | 6.72201 | -2.15597 |
| y | 3.87110 | -2.74286 | 1.12824 |
| z | 3.00773 | -2.51162 | 0.49611 |
| μ [Debye] | 6.31229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -593.84191102 | Eh |
| Nuclear Repulsion | 648.32327912 | Eh |
| Zero point vibrational energy | 0.23436895 | Eh |
| Dispersion correction | -0.010514361 | Eh |
Report data
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