GENERAL INFO
| Title: | propiconazole_RS_CONF253_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206784 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732989 |
| Cl2 | C21 | 1.727844 |
| O3 | C9 | 1.425145 |
| O3 | C8 | 1.389220 |
| O4 | C10 | 1.417678 |
| O4 | C8 | 1.400831 |
| N5 | C12 | 1.438290 |
| N5 | C20 | 1.335891 |
| N5 | N6 | 1.335056 |
| N6 | C22 | 1.307980 |
| N7 | C22 | 1.348460 |
| N7 | C20 | 1.310795 |
| C8 | C12 | 1.536416 |
| C8 | C13 | 1.526204 |
| C9 | C10 | 1.522849 |
| C9 | C11 | 1.516938 |
| C9 | H23 | 1.098747 |
| C10 | H24 | 1.096032 |
| C10 | H25 | 1.090006 |
| C11 | C14 | 1.525944 |
| C11 | H27 | 1.094545 |
| C11 | H26 | 1.093098 |
| C12 | H28 | 1.089229 |
| C12 | H29 | 1.088427 |
| C13 | C15 | 1.394216 |
| C13 | C16 | 1.390922 |
| C14 | C17 | 1.521867 |
| C14 | H30 | 1.094031 |
| C14 | H31 | 1.092467 |
| C15 | C18 | 1.386620 |
| C16 | C19 | 1.384765 |
| C16 | H32 | 1.080818 |
| C17 | H35 | 1.091611 |
| C17 | H33 | 1.090800 |
| C17 | H34 | 1.090638 |
| C18 | C21 | 1.383842 |
| C18 | H36 | 1.081126 |
| C19 | C21 | 1.383033 |
| C19 | H37 | 1.080883 |
| C20 | H38 | 1.078567 |
| C22 | H39 | 1.078973 |
Solvation input
| CPCM Dielectric | -0.02314257Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1817.04320894 | Eh |
| Nuclear Repulsion | 2160.97017805 | Eh |
| Electronic Energy | -3978.01338700 | Eh |
| One Electron Energy | -6787.25706902 | Eh |
| Two Electron Energy | 2809.24368203 | Eh |
| Potential Energy | -3628.95297171 | Eh |
| Kinetic Energy | 1811.90976276 | Eh |
| Virial Ratio | 2.00283317 | |
| Dispersion correction | -0.022133349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.68878 | 38.28075 | 0.59197 |
| y | -19.47833 | 18.23400 | -1.24433 |
| z | 4.14941 | -3.82580 | 0.32361 |
| μ [Debye] | 3.59780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04320894 | Eh |
| Final Single Point Energy | -1817.06534229 | |
| CPCM Dielectric | -0.02314257 | Eh |
| Nuclear Repulsion | 2160.97017805 | Eh |
| Dispersion correction | -0.022133349 | Eh |
Report data
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