GENERAL INFO
| Title: | difenoconazole_RR_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466251 |
| 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 | 1.734459 |
| Cl2 | C27 | 1.731678 |
| O3 | C10 | 1.431098 |
| O3 | C9 | 1.393653 |
| O4 | C9 | 1.391521 |
| O4 | C12 | 1.419415 |
| O5 | C22 | 1.372517 |
| O5 | C19 | 1.355717 |
| N6 | N7 | 1.335738 |
| N6 | C11 | 1.449056 |
| N6 | C20 | 1.323860 |
| N7 | C21 | 1.319412 |
| N7 | H45 | 1.016300 |
| N8 | C21 | 1.322200 |
| N8 | C20 | 1.322205 |
| C9 | C11 | 1.530666 |
| C9 | C13 | 1.524763 |
| C10 | C14 | 1.511573 |
| C10 | C12 | 1.535906 |
| C10 | H28 | 1.092638 |
| C11 | H29 | 1.089274 |
| C11 | H30 | 1.088613 |
| C12 | H31 | 1.089385 |
| C12 | H32 | 1.095130 |
| C13 | C16 | 1.393815 |
| C13 | C15 | 1.392251 |
| C14 | H35 | 1.091059 |
| C14 | H34 | 1.091272 |
| C14 | H33 | 1.090191 |
| C15 | C17 | 1.386814 |
| C16 | H36 | 1.081304 |
| C16 | C18 | 1.380778 |
| C17 | H37 | 1.081877 |
| C17 | C19 | 1.387834 |
| C18 | H38 | 1.082226 |
| C18 | C19 | 1.388562 |
| C20 | H39 | 1.078992 |
| C21 | H40 | 1.078320 |
| C22 | C24 | 1.384173 |
| C22 | C23 | 1.387765 |
| C23 | H41 | 1.082908 |
| C23 | C25 | 1.385017 |
| C24 | H42 | 1.082477 |
| C24 | C26 | 1.387246 |
| C25 | H43 | 1.081608 |
| C25 | C27 | 1.387210 |
| C26 | H44 | 1.081531 |
| C26 | C27 | 1.385414 |
Solvation input
| CPCM Dielectric | -0.10260790Eh |
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 | -2045.13917312 | Eh |
| Nuclear Repulsion | 2747.33562366 | Eh |
| Electronic Energy | -4792.47479678 | Eh |
| One Electron Energy | -8240.74338488 | Eh |
| Two Electron Energy | 3448.26858810 | Eh |
| Potential Energy | -4084.16857827 | Eh |
| Kinetic Energy | 2039.02940515 | Eh |
| Virial Ratio | 2.00299641 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.87629 | -18.22888 | 7.64742 |
| y | 14.55541 | -14.51193 | 0.04347 |
| z | -9.11740 | 9.86264 | 0.74524 |
| μ [Debye] | 19.53058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13917312 | Eh |
| Dispersion correction | -0.02553247 | Eh |
| Final Single Point Energy | -2045.16470559 | Eh |
| CPCM Dielectric | -0.1026079 | Eh |
| Nuclear Repulsion | 2747.33562366 | Eh |
Report data
This HTML file
