GENERAL INFO
| Title: | propiconazole_RS_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206783 |
| 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 | 1.730660 |
| Cl2 | C21 | 1.728254 |
| O3 | C9 | 1.427030 |
| O3 | C8 | 1.394032 |
| O4 | C10 | 1.417219 |
| O4 | C8 | 1.395004 |
| N5 | C12 | 1.439272 |
| N5 | C20 | 1.336530 |
| N5 | N6 | 1.334891 |
| N6 | C22 | 1.307398 |
| N7 | C22 | 1.348644 |
| N7 | C20 | 1.310585 |
| C8 | C12 | 1.534315 |
| C8 | C13 | 1.529298 |
| C9 | C10 | 1.532874 |
| C9 | C11 | 1.519406 |
| C9 | H23 | 1.094378 |
| C10 | H25 | 1.095012 |
| C10 | H24 | 1.090045 |
| C11 | C14 | 1.524115 |
| C11 | H26 | 1.095056 |
| C11 | H27 | 1.094618 |
| C12 | H28 | 1.090355 |
| C12 | H29 | 1.087275 |
| C13 | C15 | 1.393150 |
| C13 | C16 | 1.391430 |
| C14 | C17 | 1.522016 |
| C14 | H31 | 1.093601 |
| C14 | H30 | 1.092566 |
| C15 | C18 | 1.386550 |
| C16 | C19 | 1.384384 |
| C16 | H32 | 1.081006 |
| C17 | H35 | 1.092016 |
| C17 | H33 | 1.091977 |
| C17 | H34 | 1.090917 |
| C18 | C21 | 1.383596 |
| C18 | H36 | 1.081219 |
| C19 | C21 | 1.382801 |
| C19 | H37 | 1.081075 |
| C20 | H38 | 1.078628 |
| C22 | H39 | 1.079070 |
Solvation input
| CPCM Dielectric | -0.02386858Eh |
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 | -1817.04330795 | Eh |
| Nuclear Repulsion | 2197.65487363 | Eh |
| Electronic Energy | -4014.69818158 | Eh |
| One Electron Energy | -6861.03514604 | Eh |
| Two Electron Energy | 2846.33696446 | Eh |
| Potential Energy | -3628.94860047 | Eh |
| Kinetic Energy | 1811.90529252 | Eh |
| Virial Ratio | 2.00283570 | |
| Dispersion correction | -0.022882315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.95541 | 35.93032 | -1.02510 |
| y | -16.15399 | 14.63949 | -1.51450 |
| z | 18.31363 | -16.50761 | 1.80602 |
| μ [Debye] | 6.53308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04330795 | Eh |
| Final Single Point Energy | -1817.06619026 | |
| CPCM Dielectric | -0.02386858 | Eh |
| Nuclear Repulsion | 2197.65487363 | Eh |
| Dispersion correction | -0.022882315 | Eh |
Report data
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