GENERAL INFO
| Title: | propiconazole_RS_CONF208_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206799 |
| 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 | 1.732166 |
| Cl2 | C21 | 1.727657 |
| O3 | C9 | 1.426620 |
| O3 | C8 | 1.393057 |
| O4 | C10 | 1.416041 |
| O4 | C8 | 1.391764 |
| N5 | C12 | 1.436818 |
| N5 | C20 | 1.335223 |
| N5 | N6 | 1.334641 |
| N6 | C22 | 1.307941 |
| N7 | C22 | 1.348558 |
| N7 | C20 | 1.310458 |
| C8 | C12 | 1.532050 |
| C8 | C13 | 1.529579 |
| C9 | C10 | 1.529894 |
| C9 | C11 | 1.517728 |
| C9 | H23 | 1.093930 |
| C10 | H25 | 1.095147 |
| C10 | H24 | 1.090096 |
| C11 | C14 | 1.525122 |
| C11 | H27 | 1.095168 |
| C11 | H26 | 1.094893 |
| C12 | H29 | 1.089231 |
| C12 | H28 | 1.088681 |
| C13 | C15 | 1.394147 |
| C13 | C16 | 1.391625 |
| C14 | C17 | 1.521434 |
| C14 | H31 | 1.092313 |
| C14 | H30 | 1.091660 |
| C15 | C18 | 1.387233 |
| C16 | C19 | 1.384437 |
| C16 | H32 | 1.081293 |
| C17 | H33 | 1.091562 |
| C17 | H34 | 1.090945 |
| C17 | H35 | 1.090685 |
| C18 | C21 | 1.383619 |
| C18 | H36 | 1.081291 |
| C19 | C21 | 1.383263 |
| C19 | H37 | 1.081089 |
| C20 | H38 | 1.078348 |
| C22 | H39 | 1.079046 |
Solvation input
| CPCM Dielectric | -0.02366950Eh |
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 | -1817.04333480 | Eh |
| Nuclear Repulsion | 2187.58854131 | Eh |
| Electronic Energy | -4004.63187611 | Eh |
| One Electron Energy | -6840.52276131 | Eh |
| Two Electron Energy | 2835.89088520 | Eh |
| Potential Energy | -3628.96458442 | Eh |
| Kinetic Energy | 1811.92124962 | Eh |
| Virial Ratio | 2.00282688 | |
| Dispersion correction | -0.023050752 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.01571 | 33.98762 | 0.97191 |
| y | -8.93822 | 8.10038 | -0.83784 |
| z | 11.08417 | -10.30355 | 0.78062 |
| μ [Debye] | 3.81773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0433348 | Eh |
| Final Single Point Energy | -1817.06638555 | |
| CPCM Dielectric | -0.0236695 | Eh |
| Nuclear Repulsion | 2187.58854131 | Eh |
| Dispersion correction | -0.023050752 | Eh |
Report data
This HTML file
