GENERAL INFO
| Title: | propiconazole_RS_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206705 |
| 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 | 1.731597 |
| Cl2 | C21 | 1.728054 |
| O3 | C9 | 1.426891 |
| O3 | C8 | 1.395588 |
| O4 | C10 | 1.418495 |
| O4 | C8 | 1.401270 |
| N5 | C12 | 1.440600 |
| N5 | C20 | 1.335263 |
| N5 | N6 | 1.334249 |
| N6 | C22 | 1.307102 |
| N7 | C22 | 1.347792 |
| N7 | C20 | 1.311100 |
| C8 | C12 | 1.537194 |
| C8 | C13 | 1.524783 |
| C9 | C10 | 1.517023 |
| C9 | C11 | 1.513937 |
| C9 | H23 | 1.097326 |
| C10 | H24 | 1.097204 |
| C10 | H25 | 1.090211 |
| C11 | C14 | 1.527259 |
| C11 | H27 | 1.094039 |
| C11 | H26 | 1.093856 |
| C12 | H29 | 1.090574 |
| C12 | H28 | 1.086757 |
| C13 | C15 | 1.393289 |
| C13 | C16 | 1.390838 |
| C14 | C17 | 1.521718 |
| C14 | H31 | 1.094637 |
| C14 | H30 | 1.092469 |
| C15 | C18 | 1.386090 |
| C16 | C19 | 1.384359 |
| C16 | H32 | 1.080620 |
| C17 | H35 | 1.092075 |
| C17 | H33 | 1.091266 |
| C17 | H34 | 1.091008 |
| C18 | C21 | 1.383587 |
| C18 | H36 | 1.081055 |
| C19 | C21 | 1.382647 |
| C19 | H37 | 1.081093 |
| C20 | H38 | 1.078304 |
| C22 | H39 | 1.078854 |
Solvation input
| CPCM Dielectric | -0.02408914Eh |
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 | -1817.04309031 | Eh |
| Nuclear Repulsion | 2177.00302415 | Eh |
| Electronic Energy | -3994.04611446 | Eh |
| One Electron Energy | -6819.73028202 | Eh |
| Two Electron Energy | 2825.68416756 | Eh |
| Potential Energy | -3628.96241916 | Eh |
| Kinetic Energy | 1811.91932885 | Eh |
| Virial Ratio | 2.00282781 | |
| Dispersion correction | -0.022055795 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.81671 | 35.08809 | -1.72862 |
| y | -23.98275 | 22.34296 | -1.63980 |
| z | 11.95244 | -10.39916 | 1.55327 |
| μ [Debye] | 7.22949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04309031 | Eh |
| Final Single Point Energy | -1817.0651461 | |
| CPCM Dielectric | -0.02408914 | Eh |
| Nuclear Repulsion | 2177.00302415 | Eh |
| Dispersion correction | -0.022055795 | Eh |
Report data
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