GENERAL INFO
| Title: | propiconazole_RS_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206770 |
| 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 | 1.731841 |
| Cl2 | C21 | 1.727435 |
| O3 | C9 | 1.432151 |
| O3 | C8 | 1.398230 |
| O4 | C10 | 1.414032 |
| O4 | C8 | 1.387927 |
| N5 | C12 | 1.436306 |
| N5 | C20 | 1.335526 |
| N5 | N6 | 1.334120 |
| N6 | C22 | 1.308282 |
| N7 | C22 | 1.348329 |
| N7 | C20 | 1.310156 |
| C8 | C12 | 1.532778 |
| C8 | C13 | 1.530662 |
| C9 | C10 | 1.529173 |
| C9 | C11 | 1.522460 |
| C9 | H23 | 1.094847 |
| C10 | H25 | 1.096447 |
| C10 | H24 | 1.088268 |
| C11 | C14 | 1.526680 |
| C11 | H27 | 1.095442 |
| C11 | H26 | 1.092758 |
| C12 | H28 | 1.089457 |
| C12 | H29 | 1.088190 |
| C13 | C15 | 1.394335 |
| C13 | C16 | 1.391902 |
| C14 | C17 | 1.522295 |
| C14 | H30 | 1.094312 |
| C14 | H31 | 1.092725 |
| C15 | C18 | 1.387309 |
| C16 | C19 | 1.384306 |
| C16 | H32 | 1.080729 |
| C17 | H35 | 1.091992 |
| C17 | H34 | 1.091783 |
| C17 | H33 | 1.091071 |
| C18 | C21 | 1.383407 |
| C18 | H36 | 1.081186 |
| C19 | C21 | 1.383372 |
| C19 | H37 | 1.081103 |
| C20 | H38 | 1.078617 |
| C22 | H39 | 1.079066 |
Solvation input
| CPCM Dielectric | -0.02551998Eh |
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 | -1817.04242833 | Eh |
| Nuclear Repulsion | 2165.47865664 | Eh |
| Electronic Energy | -3982.52108497 | Eh |
| One Electron Energy | -6796.43858945 | Eh |
| Two Electron Energy | 2813.91750448 | Eh |
| Potential Energy | -3628.95198607 | Eh |
| Kinetic Energy | 1811.90955774 | Eh |
| Virial Ratio | 2.00283285 | |
| Dispersion correction | -0.022433591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.94668 | 37.73450 | 0.78782 |
| y | -19.01209 | 17.32499 | -1.68710 |
| z | 3.77757 | -4.00427 | -0.22671 |
| μ [Debye] | 4.76771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04242833 | Eh |
| Final Single Point Energy | -1817.06486192 | |
| CPCM Dielectric | -0.02551998 | Eh |
| Nuclear Repulsion | 2165.47865664 | Eh |
| Dispersion correction | -0.022433591 | Eh |
Report data
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