GENERAL INFO
| Title: | difenoconazole_RR_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466271 |
| 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 | 1.734309 |
| Cl2 | C27 | 1.731279 |
| O3 | C9 | 1.400069 |
| O3 | C10 | 1.433093 |
| O4 | C12 | 1.421426 |
| O4 | C9 | 1.392378 |
| O5 | C19 | 1.354452 |
| O5 | C22 | 1.372303 |
| N6 | C11 | 1.449770 |
| N6 | C20 | 1.324900 |
| N6 | N7 | 1.337188 |
| N7 | H45 | 1.016170 |
| N7 | C21 | 1.320397 |
| N8 | C20 | 1.322420 |
| N8 | C21 | 1.321998 |
| C9 | C11 | 1.545408 |
| C9 | C13 | 1.521075 |
| C10 | H28 | 1.091102 |
| C10 | C12 | 1.518282 |
| C10 | C14 | 1.513530 |
| C11 | H30 | 1.090932 |
| C11 | H29 | 1.087486 |
| C12 | H31 | 1.094814 |
| C12 | H32 | 1.089763 |
| C13 | C15 | 1.392528 |
| C13 | C16 | 1.393929 |
| C14 | H33 | 1.091287 |
| C14 | H35 | 1.090864 |
| C14 | H34 | 1.090324 |
| C15 | C17 | 1.386959 |
| C16 | H36 | 1.080467 |
| C16 | C18 | 1.380612 |
| C17 | H37 | 1.081758 |
| C17 | C19 | 1.387742 |
| C18 | C19 | 1.388319 |
| C18 | H38 | 1.082223 |
| C20 | H39 | 1.079256 |
| C21 | H40 | 1.078422 |
| C22 | C24 | 1.387592 |
| C22 | C23 | 1.384854 |
| C23 | H41 | 1.082496 |
| C23 | C25 | 1.386669 |
| C24 | H42 | 1.082937 |
| C24 | C26 | 1.385317 |
| C25 | C27 | 1.385379 |
| C25 | H43 | 1.081713 |
| C26 | C27 | 1.387196 |
| C26 | H44 | 1.081625 |
Solvation input
| CPCM Dielectric | -0.10562219Eh |
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 | -2045.13679840 | Eh |
| Nuclear Repulsion | 2786.63813854 | Eh |
| Electronic Energy | -4831.77493693 | Eh |
| One Electron Energy | -8318.96865454 | Eh |
| Two Electron Energy | 3487.19371761 | Eh |
| Potential Energy | -4084.15052264 | Eh |
| Kinetic Energy | 2039.01372424 | Eh |
| Virial Ratio | 2.00300296 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.97430 | -23.76055 | 8.21376 |
| y | -0.25432 | -0.58665 | -0.84097 |
| z | -17.69394 | 17.57923 | -0.11471 |
| μ [Debye] | 20.98888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1367984 | Eh |
| Dispersion correction | -0.02607431 | Eh |
| Final Single Point Energy | -2045.16287271 | Eh |
| CPCM Dielectric | -0.10562219 | Eh |
| Nuclear Repulsion | 2786.63813854 | Eh |
Report data
This HTML file
