GENERAL INFO
| Title: | propiconazole_RR_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207254 |
| 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 | 1.732926 |
| Cl2 | C21 | 1.727363 |
| O3 | C9 | 1.424582 |
| O3 | C8 | 1.394151 |
| O4 | C10 | 1.417776 |
| O4 | C8 | 1.399043 |
| N5 | C12 | 1.437429 |
| N5 | C20 | 1.335973 |
| N5 | N6 | 1.335005 |
| N6 | C22 | 1.307951 |
| N7 | C22 | 1.348488 |
| N7 | C20 | 1.310395 |
| C8 | C12 | 1.536878 |
| C8 | C13 | 1.527662 |
| C9 | C10 | 1.522173 |
| C9 | C11 | 1.521792 |
| C9 | H23 | 1.091799 |
| C10 | H25 | 1.094091 |
| C10 | H24 | 1.091253 |
| C11 | C14 | 1.524924 |
| C11 | H27 | 1.095056 |
| C11 | H26 | 1.094582 |
| C12 | H28 | 1.088908 |
| C12 | H29 | 1.088401 |
| C13 | C15 | 1.394093 |
| C13 | C16 | 1.392146 |
| C14 | C17 | 1.522427 |
| C14 | H31 | 1.092824 |
| C14 | H30 | 1.092509 |
| C15 | C18 | 1.387214 |
| C16 | C19 | 1.384126 |
| C16 | H32 | 1.080391 |
| C17 | H34 | 1.092460 |
| C17 | H33 | 1.091518 |
| C17 | H35 | 1.091020 |
| C18 | C21 | 1.383300 |
| C18 | H36 | 1.081254 |
| C19 | C21 | 1.383325 |
| C19 | H37 | 1.081135 |
| C20 | H38 | 1.078563 |
| C22 | H39 | 1.079062 |
Solvation input
| CPCM Dielectric | -0.02296295Eh |
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 | -1817.04325464 | Eh |
| Nuclear Repulsion | 2197.76494824 | Eh |
| Electronic Energy | -4014.80820287 | Eh |
| One Electron Energy | -6860.80411381 | Eh |
| Two Electron Energy | 2845.99591094 | Eh |
| Potential Energy | -3628.95006505 | Eh |
| Kinetic Energy | 1811.90681041 | Eh |
| Virial Ratio | 2.00283483 | |
| Dispersion correction | -0.023299421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.32902 | 19.40300 | -0.92602 |
| y | 20.67046 | -21.55140 | -0.88094 |
| z | -6.71351 | 6.07479 | -0.63872 |
| μ [Debye] | 3.63177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04325464 | Eh |
| Final Single Point Energy | -1817.06655406 | |
| CPCM Dielectric | -0.02296295 | Eh |
| Nuclear Repulsion | 2197.76494824 | Eh |
| Dispersion correction | -0.023299421 | Eh |
Report data
This HTML file
