GENERAL INFO
| Title: | difenoconazole_RR_CONF143_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466418 |
| 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 | 1.733938 |
| Cl2 | C27 | 1.731882 |
| O3 | C9 | 1.399219 |
| O3 | C10 | 1.432665 |
| O4 | C9 | 1.399928 |
| O4 | C12 | 1.420260 |
| O5 | C22 | 1.374663 |
| O5 | C19 | 1.359631 |
| N6 | N7 | 1.345158 |
| N6 | C11 | 1.448337 |
| N6 | C20 | 1.314809 |
| N7 | C21 | 1.293675 |
| N8 | C21 | 1.355537 |
| N8 | C20 | 1.324917 |
| N8 | H45 | 1.014401 |
| C9 | C11 | 1.541707 |
| C9 | C13 | 1.523514 |
| C10 | C12 | 1.514278 |
| C10 | H28 | 1.096080 |
| C10 | C14 | 1.506826 |
| C11 | H30 | 1.087114 |
| C11 | H29 | 1.088392 |
| C12 | H32 | 1.095880 |
| C12 | H31 | 1.088667 |
| C13 | C15 | 1.395922 |
| C13 | C16 | 1.391115 |
| C14 | H35 | 1.090429 |
| C14 | H33 | 1.089651 |
| C14 | H34 | 1.090204 |
| C15 | C17 | 1.382490 |
| C16 | C18 | 1.385289 |
| C16 | H36 | 1.080586 |
| C17 | H37 | 1.082155 |
| C17 | C19 | 1.388709 |
| C18 | H38 | 1.081185 |
| C18 | C19 | 1.386388 |
| C20 | H39 | 1.078470 |
| C21 | H40 | 1.076551 |
| C22 | C24 | 1.387728 |
| C22 | C23 | 1.384915 |
| C23 | H41 | 1.082278 |
| C23 | C25 | 1.386593 |
| C24 | H42 | 1.082532 |
| C24 | C26 | 1.385234 |
| C25 | H43 | 1.081287 |
| C25 | C27 | 1.385241 |
| C26 | C27 | 1.386906 |
| C26 | H44 | 1.081422 |
Solvation input
| CPCM Dielectric | -0.12378984Eh |
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 | -2045.14330700 | Eh |
| Nuclear Repulsion | 2764.97684183 | Eh |
| Electronic Energy | -4810.12014882 | Eh |
| One Electron Energy | -8276.25993533 | Eh |
| Two Electron Energy | 3466.13978650 | Eh |
| Potential Energy | -4084.15300280 | Eh |
| Kinetic Energy | 2039.00969580 | Eh |
| Virial Ratio | 2.00300813 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.54733 | 19.64524 | -3.90209 |
| y | -12.86614 | 16.05912 | 3.19298 |
| z | 5.13705 | -2.02699 | 3.11006 |
| μ [Debye] | 15.05765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.143307 | Eh |
| Dispersion correction | -0.02505679 | Eh |
| Final Single Point Energy | -2045.16836378 | Eh |
| CPCM Dielectric | -0.12378984 | Eh |
| Nuclear Repulsion | 2764.97684183 | Eh |
Report data
This HTML file
