GENERAL INFO
| Title: | difenoconazole_RR_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466403 |
| 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 | 1.732989 |
| Cl2 | C27 | 1.732127 |
| O3 | C10 | 1.430731 |
| O3 | C9 | 1.393595 |
| O4 | C9 | 1.397279 |
| O4 | C12 | 1.421058 |
| O5 | C19 | 1.362394 |
| O5 | C22 | 1.374270 |
| N6 | N7 | 1.345587 |
| N6 | C11 | 1.447934 |
| N6 | C20 | 1.314267 |
| N7 | C21 | 1.293585 |
| N8 | H45 | 1.014560 |
| N8 | C20 | 1.324416 |
| N8 | C21 | 1.355905 |
| C9 | C13 | 1.526716 |
| C9 | C11 | 1.532744 |
| C10 | C12 | 1.537209 |
| C10 | H28 | 1.091793 |
| C10 | C14 | 1.511906 |
| C11 | H30 | 1.087000 |
| C11 | H29 | 1.089170 |
| C12 | H31 | 1.088992 |
| C12 | H32 | 1.094704 |
| C13 | C15 | 1.393852 |
| C13 | C16 | 1.391665 |
| C14 | H34 | 1.089896 |
| C14 | H35 | 1.090886 |
| C14 | H33 | 1.090787 |
| C15 | C17 | 1.383534 |
| C16 | C18 | 1.384525 |
| C16 | H36 | 1.081223 |
| C17 | C19 | 1.387299 |
| C17 | H37 | 1.082055 |
| C18 | H38 | 1.081639 |
| C18 | C19 | 1.386755 |
| C20 | H39 | 1.077631 |
| C21 | H40 | 1.076593 |
| C22 | C23 | 1.385016 |
| C22 | C24 | 1.388260 |
| C23 | H41 | 1.082093 |
| C23 | C25 | 1.386471 |
| C24 | H42 | 1.082572 |
| C24 | C26 | 1.385439 |
| C25 | H43 | 1.081217 |
| C25 | C27 | 1.385052 |
| C26 | H44 | 1.081397 |
| C26 | C27 | 1.386891 |
Solvation input
| CPCM Dielectric | -0.12119166Eh |
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 | -2045.14160936 | Eh |
| Nuclear Repulsion | 2791.71667115 | Eh |
| Electronic Energy | -4836.85828051 | Eh |
| One Electron Energy | -8331.09799004 | Eh |
| Two Electron Energy | 3494.23970954 | Eh |
| Potential Energy | -4084.16131622 | Eh |
| Kinetic Energy | 2039.01970686 | Eh |
| Virial Ratio | 2.00300238 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.48262 | 13.32937 | -6.15325 |
| y | -10.40319 | 12.35046 | 1.94727 |
| z | 7.39790 | -1.96945 | 5.42846 |
| μ [Debye] | 21.43603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14160936 | Eh |
| Dispersion correction | -0.02624156 | Eh |
| Final Single Point Energy | -2045.16785092 | Eh |
| CPCM Dielectric | -0.12119166 | Eh |
| Nuclear Repulsion | 2791.71667115 | Eh |
Report data
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