GENERAL INFO
| Title: | difenoconazole_RR_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466266 |
| 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 | 1.735075 |
| Cl2 | C27 | 1.731624 |
| O3 | C9 | 1.400476 |
| O3 | C10 | 1.433771 |
| O4 | C9 | 1.392714 |
| O4 | C12 | 1.421656 |
| O5 | C22 | 1.370747 |
| O5 | C19 | 1.354540 |
| N6 | C20 | 1.324749 |
| N6 | N7 | 1.336493 |
| N6 | C11 | 1.450148 |
| N7 | H45 | 1.016326 |
| N7 | C21 | 1.320554 |
| N8 | C21 | 1.321604 |
| N8 | C20 | 1.322345 |
| C9 | C11 | 1.545285 |
| C9 | C13 | 1.522250 |
| C10 | C12 | 1.518713 |
| C10 | H28 | 1.091167 |
| C10 | C14 | 1.513508 |
| C11 | H29 | 1.086678 |
| C11 | H30 | 1.091039 |
| C12 | H31 | 1.094757 |
| C12 | H32 | 1.089729 |
| C13 | C15 | 1.393380 |
| C13 | C16 | 1.393743 |
| C14 | H33 | 1.090816 |
| C14 | H35 | 1.090450 |
| C14 | H34 | 1.091296 |
| C15 | C17 | 1.387086 |
| C16 | H36 | 1.080273 |
| C16 | C18 | 1.380886 |
| C17 | H37 | 1.081920 |
| C17 | C19 | 1.387733 |
| C18 | H38 | 1.082203 |
| C18 | C19 | 1.387789 |
| C20 | H39 | 1.079147 |
| C21 | H40 | 1.078474 |
| C22 | C24 | 1.388036 |
| C22 | C23 | 1.385258 |
| C23 | C25 | 1.386290 |
| C23 | H41 | 1.082442 |
| C24 | H42 | 1.082871 |
| C24 | C26 | 1.385561 |
| C25 | C27 | 1.385344 |
| C25 | H43 | 1.081596 |
| C26 | H44 | 1.081613 |
| C26 | C27 | 1.387045 |
Solvation input
| CPCM Dielectric | -0.10503780Eh |
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 | -2045.13668856 | Eh |
| Nuclear Repulsion | 2778.48022851 | Eh |
| Electronic Energy | -4823.61691707 | Eh |
| One Electron Energy | -8302.78721267 | Eh |
| Two Electron Energy | 3479.17029560 | Eh |
| Potential Energy | -4084.14174336 | Eh |
| Kinetic Energy | 2039.00505480 | Eh |
| Virial Ratio | 2.00300717 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.21104 | -22.69945 | 8.51159 |
| y | -0.49308 | -0.18380 | -0.67688 |
| z | -17.47206 | 17.04828 | -0.42378 |
| μ [Debye] | 21.72976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13668856 | Eh |
| Dispersion correction | -0.02596509 | Eh |
| Final Single Point Energy | -2045.16265364 | Eh |
| CPCM Dielectric | -0.1050378 | Eh |
| Nuclear Repulsion | 2778.48022851 | Eh |
Report data
This HTML file
