GENERAL INFO
| Title: | difenoconazole_RR_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465281 |
| 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 | 1.734293 |
| Cl2 | C27 | 1.731877 |
| O3 | C9 | 1.398405 |
| O3 | C10 | 1.435026 |
| O4 | C12 | 1.420542 |
| O4 | C9 | 1.398656 |
| O5 | C19 | 1.359629 |
| O5 | C22 | 1.374344 |
| N6 | N7 | 1.337570 |
| N6 | C20 | 1.324260 |
| N6 | C11 | 1.449796 |
| N7 | C21 | 1.318549 |
| N7 | H45 | 1.016266 |
| N8 | C21 | 1.323531 |
| N8 | C20 | 1.322891 |
| C9 | C11 | 1.540582 |
| C9 | C13 | 1.524487 |
| C10 | H28 | 1.095303 |
| C10 | C14 | 1.506880 |
| C10 | C12 | 1.514408 |
| C11 | H30 | 1.087575 |
| C11 | H29 | 1.089679 |
| C12 | H31 | 1.088273 |
| C12 | H32 | 1.095945 |
| C13 | C16 | 1.393449 |
| C13 | C15 | 1.392526 |
| C14 | H35 | 1.090513 |
| C14 | H33 | 1.089605 |
| C14 | H34 | 1.090262 |
| C15 | C17 | 1.386684 |
| C16 | H36 | 1.080461 |
| C16 | C18 | 1.381131 |
| C17 | C19 | 1.387405 |
| C17 | H37 | 1.081465 |
| C18 | C19 | 1.387664 |
| C18 | H38 | 1.081872 |
| C20 | H39 | 1.078623 |
| C21 | H40 | 1.077934 |
| C22 | C23 | 1.388074 |
| C22 | C24 | 1.384998 |
| C23 | H41 | 1.082512 |
| C23 | C25 | 1.385509 |
| C24 | C26 | 1.386334 |
| C24 | H42 | 1.082016 |
| C25 | H43 | 1.081293 |
| C25 | C27 | 1.386704 |
| C26 | C27 | 1.385141 |
| C26 | H44 | 1.081207 |
Solvation input
| CPCM Dielectric | -0.11809593Eh |
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 | -2045.13227675 | Eh |
| Nuclear Repulsion | 2781.57618004 | Eh |
| Electronic Energy | -4826.70845679 | Eh |
| One Electron Energy | -8308.97057956 | Eh |
| Two Electron Energy | 3482.26212277 | Eh |
| Potential Energy | -4084.13840113 | Eh |
| Kinetic Energy | 2039.00612438 | Eh |
| Virial Ratio | 2.00300448 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.15752 | -20.87473 | 8.28279 |
| y | 17.12710 | -15.42064 | 1.70646 |
| z | -6.91791 | 8.33103 | 1.41312 |
| μ [Debye] | 21.79338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13227675 | Eh |
| Dispersion correction | -0.02577882 | Eh |
| Final Single Point Energy | -2045.15805557 | Eh |
| CPCM Dielectric | -0.11809593 | Eh |
| Nuclear Repulsion | 2781.57618004 | Eh |
Report data
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