GENERAL INFO
| Title: | /Aniline_Clusters/H2O_Clusters Aniline_H2O_4a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200789 |
| 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 | 1.462777 |
| N1 | H13 | 1.038739 |
| N1 | H14 | 1.033324 |
| N1 | H15 | 1.031990 |
| C2 | C4 | 1.383302 |
| C2 | C3 | 1.382051 |
| C3 | C5 | 1.386919 |
| C3 | H8 | 1.083039 |
| C4 | C6 | 1.385842 |
| C4 | H9 | 1.083138 |
| C5 | C7 | 1.386340 |
| C5 | H10 | 1.081752 |
| C6 | C7 | 1.387333 |
| C6 | H11 | 1.081749 |
| C7 | H12 | 1.081782 |
| O16 | H18 | 0.966520 |
| O16 | H17 | 0.956446 |
| O19 | H21 | 0.959597 |
| O19 | H20 | 0.959519 |
| O22 | H24 | 0.966196 |
| O22 | H23 | 0.956420 |
| O25 | H26 | 0.957707 |
| O25 | H27 | 0.957522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -593.84490722 | Eh |
| Nuclear Repulsion | 639.13462366 | Eh |
| Electronic Energy | -1232.97953088 | Eh |
| One Electron Energy | -2066.59469638 | Eh |
| Two Electron Energy | 833.61516550 | Eh |
| Potential Energy | -1185.25426098 | Eh |
| Kinetic Energy | 591.40935376 | Eh |
| Virial Ratio | 2.00411822 | |
| Dispersion correction | -0.009681165 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.37078 | -5.82325 | 2.54753 |
| y | 2.20935 | -1.48675 | 0.72261 |
| z | -0.25110 | 0.13984 | -0.11126 |
| μ [Debye] | 6.73670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -593.84490722 | Eh |
| Nuclear Repulsion | 639.13462366 | Eh |
| Zero point vibrational energy | 0.23210044 | Eh |
| Dispersion correction | -0.009681165 | Eh |
Report data
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