GENERAL INFO
| Title: | difenoconazole_RR_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465394 |
| 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 | 1.735490 |
| Cl2 | C27 | 1.731698 |
| O3 | C9 | 1.392977 |
| O3 | C10 | 1.433251 |
| O4 | C12 | 1.419301 |
| O4 | C9 | 1.398301 |
| O5 | C19 | 1.358999 |
| O5 | C22 | 1.374237 |
| N6 | C11 | 1.446638 |
| N6 | N7 | 1.344811 |
| N6 | C20 | 1.314400 |
| N7 | C21 | 1.293925 |
| N8 | H45 | 1.014223 |
| N8 | C21 | 1.355441 |
| N8 | C20 | 1.324159 |
| C9 | C13 | 1.529469 |
| C9 | C11 | 1.533018 |
| C10 | H28 | 1.092592 |
| C10 | C14 | 1.510719 |
| C10 | C12 | 1.532436 |
| C11 | H30 | 1.089227 |
| C11 | H29 | 1.088032 |
| C12 | H32 | 1.095521 |
| C12 | H31 | 1.088517 |
| C13 | C15 | 1.391828 |
| C13 | C16 | 1.396218 |
| C14 | H35 | 1.089540 |
| C14 | H33 | 1.090969 |
| C14 | H34 | 1.090654 |
| C15 | C17 | 1.389801 |
| C16 | C18 | 1.378343 |
| C16 | H36 | 1.081072 |
| C17 | H37 | 1.081636 |
| C17 | C19 | 1.385172 |
| C18 | C19 | 1.388804 |
| C18 | H38 | 1.081905 |
| C20 | H39 | 1.077550 |
| C21 | H40 | 1.076612 |
| C22 | C24 | 1.384922 |
| C22 | C23 | 1.387715 |
| C23 | C25 | 1.385629 |
| C23 | H41 | 1.082567 |
| C24 | H42 | 1.082114 |
| C24 | C26 | 1.386252 |
| C25 | H43 | 1.081426 |
| C25 | C27 | 1.387077 |
| C26 | C27 | 1.385214 |
| C26 | H44 | 1.081300 |
Solvation input
| CPCM Dielectric | -0.11454016Eh |
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 | -2045.14031079 | Eh |
| Nuclear Repulsion | 2824.09941572 | Eh |
| Electronic Energy | -4869.23972651 | Eh |
| One Electron Energy | -8395.80551047 | Eh |
| Two Electron Energy | 3526.56578396 | Eh |
| Potential Energy | -4084.16716107 | Eh |
| Kinetic Energy | 2039.02685028 | Eh |
| Virial Ratio | 2.00299822 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.93385 | 16.43770 | -7.49615 |
| y | -14.23127 | 16.77048 | 2.53921 |
| z | 5.27772 | -5.71838 | -0.44066 |
| μ [Debye] | 20.14830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14031079 | Eh |
| Dispersion correction | -0.02667516 | Eh |
| Final Single Point Energy | -2045.16698595 | Eh |
| CPCM Dielectric | -0.11454016 | Eh |
| Nuclear Repulsion | 2824.09941572 | Eh |
Report data
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