GENERAL INFO
| Title: | difenoconazole_RR_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466421 |
| 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 | 1.735781 |
| Cl2 | C27 | 1.732399 |
| O3 | C9 | 1.401169 |
| O3 | C10 | 1.436182 |
| O4 | C9 | 1.390484 |
| O4 | C12 | 1.417568 |
| O5 | C19 | 1.361190 |
| O5 | C22 | 1.374887 |
| N6 | N7 | 1.344991 |
| N6 | C11 | 1.447572 |
| N6 | C20 | 1.314240 |
| N7 | C21 | 1.293952 |
| N8 | C21 | 1.355409 |
| N8 | H45 | 1.014309 |
| N8 | C20 | 1.324053 |
| C9 | C11 | 1.531454 |
| C9 | C13 | 1.530299 |
| C10 | H28 | 1.092701 |
| C10 | C12 | 1.532292 |
| C10 | C14 | 1.510170 |
| C11 | H30 | 1.087906 |
| C11 | H29 | 1.089351 |
| C12 | H32 | 1.096282 |
| C12 | H31 | 1.088463 |
| C13 | C15 | 1.391644 |
| C13 | C16 | 1.395817 |
| C14 | H33 | 1.091060 |
| C14 | H34 | 1.090641 |
| C14 | H35 | 1.089854 |
| C15 | C17 | 1.388797 |
| C16 | H36 | 1.080897 |
| C16 | C18 | 1.379400 |
| C17 | H37 | 1.081606 |
| C17 | C19 | 1.384992 |
| C18 | H38 | 1.081899 |
| C18 | C19 | 1.387922 |
| C20 | H39 | 1.077602 |
| C21 | H40 | 1.076583 |
| C22 | C24 | 1.388069 |
| C22 | C23 | 1.384580 |
| C23 | H41 | 1.082090 |
| C23 | C25 | 1.387064 |
| C24 | H42 | 1.082666 |
| C24 | C26 | 1.385056 |
| C25 | C27 | 1.385151 |
| C25 | H43 | 1.081324 |
| C26 | H44 | 1.081271 |
| C26 | C27 | 1.387038 |
Solvation input
| CPCM Dielectric | -0.11610389Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14044071 | Eh |
| Nuclear Repulsion | 2828.43037175 | Eh |
| Electronic Energy | -4873.57081246 | Eh |
| One Electron Energy | -8404.28340764 | Eh |
| Two Electron Energy | 3530.71259518 | Eh |
| Potential Energy | -4084.17012998 | Eh |
| Kinetic Energy | 2039.02968928 | Eh |
| Virial Ratio | 2.00299689 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.27287 | 19.69267 | -6.58020 |
| y | -14.32411 | 16.74086 | 2.41676 |
| z | -11.05724 | 13.61055 | 2.55331 |
| μ [Debye] | 18.96310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14044071 | Eh |
| Dispersion correction | -0.02667152 | Eh |
| Final Single Point Energy | -2045.16711223 | Eh |
| CPCM Dielectric | -0.11610389 | Eh |
| Nuclear Repulsion | 2828.43037175 | Eh |
Report data
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