GENERAL INFO
| Title: | propiconazole_RR_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207287 |
| 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 | 1.731889 |
| Cl2 | C21 | 1.727810 |
| O3 | C9 | 1.422591 |
| O3 | C8 | 1.389410 |
| O4 | C10 | 1.420563 |
| O4 | C8 | 1.402272 |
| N5 | C12 | 1.437799 |
| N5 | C20 | 1.336215 |
| N5 | N6 | 1.334347 |
| N6 | C22 | 1.307435 |
| N7 | C22 | 1.348382 |
| N7 | C20 | 1.310658 |
| C8 | C12 | 1.534536 |
| C8 | C13 | 1.528607 |
| C9 | C11 | 1.524081 |
| C9 | C10 | 1.523189 |
| C9 | H23 | 1.091480 |
| C10 | H25 | 1.093822 |
| C10 | H24 | 1.091485 |
| C11 | C14 | 1.527963 |
| C11 | H27 | 1.094049 |
| C11 | H26 | 1.093948 |
| C12 | H28 | 1.089976 |
| C12 | H29 | 1.087976 |
| C13 | C15 | 1.393817 |
| C13 | C16 | 1.391940 |
| C14 | C17 | 1.522443 |
| C14 | H31 | 1.094650 |
| C14 | H30 | 1.092345 |
| C15 | C18 | 1.387418 |
| C16 | C19 | 1.384210 |
| C16 | H32 | 1.080585 |
| C17 | H33 | 1.091860 |
| C17 | H34 | 1.091163 |
| C17 | H35 | 1.090947 |
| C18 | C21 | 1.383165 |
| C18 | H36 | 1.081270 |
| C19 | C21 | 1.383472 |
| C19 | H37 | 1.081045 |
| C20 | H38 | 1.078645 |
| C22 | H39 | 1.079131 |
Solvation input
| CPCM Dielectric | -0.02476132Eh |
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 | -1817.04190217 | Eh |
| Nuclear Repulsion | 2173.67694637 | Eh |
| Electronic Energy | -3990.71884854 | Eh |
| One Electron Energy | -6812.73809112 | Eh |
| Two Electron Energy | 2822.01924259 | Eh |
| Potential Energy | -3628.95179277 | Eh |
| Kinetic Energy | 1811.90989060 | Eh |
| Virial Ratio | 2.00283238 | |
| Dispersion correction | -0.022297461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.65957 | 23.94218 | -0.71739 |
| y | 21.98094 | -22.87512 | -0.89418 |
| z | -9.43012 | 7.90689 | -1.52323 |
| μ [Debye] | 4.84572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04190217 | Eh |
| Final Single Point Energy | -1817.06419963 | |
| CPCM Dielectric | -0.02476132 | Eh |
| Nuclear Repulsion | 2173.67694637 | Eh |
| Dispersion correction | -0.022297461 | Eh |
Report data
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