GENERAL INFO
| Title: | propiconazole_RS_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206825 |
| 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 | 1.731157 |
| Cl2 | C21 | 1.728299 |
| O3 | C9 | 1.426300 |
| O3 | C8 | 1.391660 |
| O4 | C10 | 1.418446 |
| O4 | C8 | 1.395226 |
| N5 | C12 | 1.439460 |
| N5 | C20 | 1.336048 |
| N5 | N6 | 1.334620 |
| N6 | C22 | 1.307368 |
| N7 | C22 | 1.348104 |
| N7 | C20 | 1.311020 |
| C8 | C12 | 1.532617 |
| C8 | C13 | 1.529393 |
| C9 | C10 | 1.537326 |
| C9 | C11 | 1.516970 |
| C9 | H23 | 1.095624 |
| C10 | H25 | 1.094056 |
| C10 | H24 | 1.090706 |
| C11 | C14 | 1.523905 |
| C11 | H27 | 1.095482 |
| C11 | H26 | 1.094196 |
| C12 | H28 | 1.090295 |
| C12 | H29 | 1.087428 |
| C13 | C15 | 1.392787 |
| C13 | C16 | 1.391642 |
| C14 | C17 | 1.520706 |
| C14 | H30 | 1.094444 |
| C14 | H31 | 1.094095 |
| C15 | C18 | 1.386629 |
| C16 | C19 | 1.384217 |
| C16 | H32 | 1.081047 |
| C17 | H35 | 1.091769 |
| C17 | H33 | 1.091758 |
| C17 | H34 | 1.090769 |
| C18 | C21 | 1.383477 |
| C18 | H36 | 1.081086 |
| C19 | C21 | 1.382875 |
| C19 | H37 | 1.081087 |
| C20 | H38 | 1.078658 |
| C22 | H39 | 1.078958 |
Solvation input
| CPCM Dielectric | -0.02379422Eh |
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 | -1817.04418702 | Eh |
| Nuclear Repulsion | 2175.87872862 | Eh |
| Electronic Energy | -3992.92291564 | Eh |
| One Electron Energy | -6817.42951070 | Eh |
| Two Electron Energy | 2824.50659506 | Eh |
| Potential Energy | -3628.95702179 | Eh |
| Kinetic Energy | 1811.91283476 | Eh |
| Virial Ratio | 2.00283201 | |
| Dispersion correction | -0.021987065 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.99187 | 33.77503 | -1.21683 |
| y | -20.53421 | 18.86665 | -1.66756 |
| z | 19.23015 | -17.70468 | 1.52546 |
| μ [Debye] | 6.52430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04418702 | Eh |
| Final Single Point Energy | -1817.06617409 | |
| CPCM Dielectric | -0.02379422 | Eh |
| Nuclear Repulsion | 2175.87872862 | Eh |
| Dispersion correction | -0.021987065 | Eh |
Report data
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