GENERAL INFO
| Title: | difenoconazole_RR_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466255 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735145 |
| Cl2 | C27 | 1.731801 |
| O3 | C9 | 1.395614 |
| O3 | C10 | 1.434483 |
| O4 | C12 | 1.417044 |
| O4 | C9 | 1.393621 |
| O5 | C19 | 1.355548 |
| O5 | C22 | 1.370874 |
| N6 | N7 | 1.335827 |
| N6 | C11 | 1.448617 |
| N6 | C20 | 1.323403 |
| N7 | C21 | 1.318965 |
| N7 | H45 | 1.015359 |
| N8 | C21 | 1.321887 |
| N8 | C20 | 1.322217 |
| C9 | C11 | 1.532640 |
| C9 | C13 | 1.525299 |
| C10 | C12 | 1.525427 |
| C10 | H28 | 1.094211 |
| C10 | C14 | 1.508821 |
| C11 | H29 | 1.088302 |
| C11 | H30 | 1.089010 |
| C12 | H32 | 1.096141 |
| C12 | H31 | 1.088893 |
| C13 | C15 | 1.393078 |
| C13 | C16 | 1.393659 |
| C14 | H34 | 1.091295 |
| C14 | H35 | 1.090776 |
| C14 | H33 | 1.090127 |
| C15 | C17 | 1.386930 |
| C16 | C18 | 1.380792 |
| C16 | H36 | 1.080573 |
| C17 | H37 | 1.081727 |
| C17 | C19 | 1.387902 |
| C18 | C19 | 1.388268 |
| C18 | H38 | 1.082266 |
| C20 | H39 | 1.078477 |
| C21 | H40 | 1.078376 |
| C22 | C23 | 1.384712 |
| C22 | C24 | 1.387800 |
| C23 | H41 | 1.082152 |
| C23 | C25 | 1.386553 |
| C24 | H42 | 1.082715 |
| C24 | C26 | 1.385057 |
| C25 | H43 | 1.081377 |
| C25 | C27 | 1.385010 |
| C26 | H44 | 1.081265 |
| C26 | C27 | 1.386857 |
Solvation input
| CPCM Dielectric | -0.10302561Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13965454 | Eh |
| Nuclear Repulsion | 2734.84566132 | Eh |
| Electronic Energy | -4779.98531586 | Eh |
| One Electron Energy | -8215.76821432 | Eh |
| Two Electron Energy | 3435.78289846 | Eh |
| Potential Energy | -4084.17701133 | Eh |
| Kinetic Energy | 2039.03735679 | Eh |
| Virial Ratio | 2.00299273 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.61367 | -20.71221 | 7.90146 |
| y | 1.46000 | -0.93238 | 0.52761 |
| z | -17.53519 | 18.47460 | 0.93941 |
| μ [Debye] | 20.26978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13965454 | Eh |
| Dispersion correction | -0.02520017 | Eh |
| Final Single Point Energy | -2045.16485471 | Eh |
| CPCM Dielectric | -0.10302561 | Eh |
| Nuclear Repulsion | 2734.84566132 | Eh |
Report data
This HTML file
