GENERAL INFO
| Title: | propiconazole_RS_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206852 |
| 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 | 1.729019 |
| Cl2 | C21 | 1.727942 |
| O3 | C9 | 1.428329 |
| O3 | C8 | 1.391245 |
| O4 | C10 | 1.417699 |
| O4 | C8 | 1.395523 |
| N5 | C12 | 1.437795 |
| N5 | C20 | 1.335297 |
| N5 | N6 | 1.334922 |
| N6 | C22 | 1.308069 |
| N7 | C22 | 1.347662 |
| N7 | C20 | 1.310193 |
| C8 | C13 | 1.531908 |
| C8 | C12 | 1.531682 |
| C9 | C10 | 1.530904 |
| C9 | C11 | 1.518205 |
| C9 | H23 | 1.094931 |
| C10 | H25 | 1.094932 |
| C10 | H24 | 1.089908 |
| C11 | C14 | 1.523447 |
| C11 | H27 | 1.095876 |
| C11 | H26 | 1.094125 |
| C12 | H29 | 1.090540 |
| C12 | H28 | 1.089368 |
| C13 | C16 | 1.393794 |
| C13 | C15 | 1.393393 |
| C14 | C17 | 1.520702 |
| C14 | H30 | 1.094491 |
| C14 | H31 | 1.094167 |
| C15 | C18 | 1.389189 |
| C16 | C19 | 1.383060 |
| C16 | H32 | 1.081498 |
| C17 | H33 | 1.091874 |
| C17 | H34 | 1.091870 |
| C17 | H35 | 1.090808 |
| C18 | C21 | 1.381996 |
| C18 | H36 | 1.081219 |
| C19 | C21 | 1.383722 |
| C19 | H37 | 1.081091 |
| C20 | H38 | 1.078622 |
| C22 | H39 | 1.079284 |
Solvation input
| CPCM Dielectric | -0.02470242Eh |
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 | -1817.04189596 | Eh |
| Nuclear Repulsion | 2191.63260884 | Eh |
| Electronic Energy | -4008.67450480 | Eh |
| One Electron Energy | -6849.19489979 | Eh |
| Two Electron Energy | 2840.52039499 | Eh |
| Potential Energy | -3628.95714186 | Eh |
| Kinetic Energy | 1811.91524590 | Eh |
| Virial Ratio | 2.00282941 | |
| Dispersion correction | -0.022202880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.24034 | 33.52407 | -0.71627 |
| y | -20.21463 | 18.48925 | -1.72538 |
| z | 21.10656 | -18.93745 | 2.16912 |
| μ [Debye] | 7.27640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04189596 | Eh |
| Final Single Point Energy | -1817.06409884 | |
| CPCM Dielectric | -0.02470242 | Eh |
| Nuclear Repulsion | 2191.63260884 | Eh |
| Dispersion correction | -0.022202880 | Eh |
Report data
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