GENERAL INFO
| Title: | propiconazole_RS_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206732 |
| 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 | 1.731220 |
| Cl2 | C21 | 1.727544 |
| O3 | C9 | 1.424969 |
| O3 | C8 | 1.392610 |
| O4 | C10 | 1.415006 |
| O4 | C8 | 1.399033 |
| N5 | C12 | 1.436945 |
| N5 | C20 | 1.335861 |
| N5 | N6 | 1.334735 |
| N6 | C22 | 1.308321 |
| N7 | C22 | 1.348544 |
| N7 | C20 | 1.310697 |
| C8 | C12 | 1.538280 |
| C8 | C13 | 1.525878 |
| C9 | C10 | 1.519184 |
| C9 | C11 | 1.512020 |
| C9 | H23 | 1.098085 |
| C10 | H24 | 1.096235 |
| C10 | H25 | 1.090556 |
| C11 | C14 | 1.523285 |
| C11 | H26 | 1.095326 |
| C11 | H27 | 1.094830 |
| C12 | H28 | 1.089976 |
| C12 | H29 | 1.087734 |
| C13 | C15 | 1.394191 |
| C13 | C16 | 1.391405 |
| C14 | C17 | 1.520993 |
| C14 | H30 | 1.094112 |
| C14 | H31 | 1.092901 |
| C15 | C18 | 1.386958 |
| C16 | C19 | 1.384687 |
| C16 | H32 | 1.080916 |
| C17 | H33 | 1.092045 |
| C17 | H35 | 1.091941 |
| C17 | H34 | 1.090802 |
| C18 | C21 | 1.383532 |
| C18 | H36 | 1.081203 |
| C19 | C21 | 1.383222 |
| C19 | H37 | 1.081127 |
| C20 | H38 | 1.078549 |
| C22 | H39 | 1.079031 |
Solvation input
| CPCM Dielectric | -0.02404509Eh |
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 | -1817.04510976 | Eh |
| Nuclear Repulsion | 2159.17828353 | Eh |
| Electronic Energy | -3976.22339329 | Eh |
| One Electron Energy | -6783.76357971 | Eh |
| Two Electron Energy | 2807.54018642 | Eh |
| Potential Energy | -3628.95834493 | Eh |
| Kinetic Energy | 1811.91323517 | Eh |
| Virial Ratio | 2.00283230 | |
| Dispersion correction | -0.022003070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.22196 | 39.53741 | 0.31545 |
| y | -20.92708 | 19.16508 | -1.76200 |
| z | 2.39128 | -2.43278 | -0.04150 |
| μ [Debye] | 4.55108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04510976 | Eh |
| Final Single Point Energy | -1817.06711283 | |
| CPCM Dielectric | -0.02404509 | Eh |
| Nuclear Repulsion | 2159.17828353 | Eh |
| Dispersion correction | -0.022003070 | Eh |
Report data
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