GENERAL INFO
| Title: | difenoconazole_RR_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210113 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730747 |
| Cl2 | C27 | 1.732362 |
| O3 | C10 | 1.430024 |
| O3 | C9 | 1.393608 |
| O4 | C12 | 1.417449 |
| O4 | C9 | 1.401274 |
| O5 | C22 | 1.372137 |
| O5 | C19 | 1.368508 |
| N6 | C11 | 1.438963 |
| N6 | N7 | 1.336989 |
| N6 | C20 | 1.334035 |
| N7 | C21 | 1.306677 |
| N8 | C21 | 1.346746 |
| N8 | C20 | 1.309578 |
| C9 | C11 | 1.532620 |
| C9 | C13 | 1.529253 |
| C10 | C12 | 1.534286 |
| C10 | C14 | 1.511829 |
| C10 | H28 | 1.092984 |
| C11 | H30 | 1.090381 |
| C11 | H29 | 1.088950 |
| C12 | H32 | 1.096222 |
| C12 | H31 | 1.088941 |
| C13 | C16 | 1.393717 |
| C13 | C15 | 1.393422 |
| C14 | H33 | 1.091089 |
| C14 | H34 | 1.091042 |
| C14 | H35 | 1.089473 |
| C15 | C17 | 1.386271 |
| C16 | C18 | 1.383067 |
| C16 | H36 | 1.081122 |
| C17 | C19 | 1.384463 |
| C17 | H37 | 1.081706 |
| C18 | C19 | 1.384060 |
| C18 | H38 | 1.081466 |
| C20 | H39 | 1.078515 |
| C21 | H40 | 1.078878 |
| C22 | C24 | 1.389635 |
| C22 | C23 | 1.386803 |
| C23 | C25 | 1.386169 |
| C23 | H41 | 1.082220 |
| C24 | C26 | 1.385511 |
| C24 | H42 | 1.082545 |
| C25 | C27 | 1.385779 |
| C25 | H43 | 1.081366 |
| C26 | C27 | 1.386287 |
| C26 | H44 | 1.081362 |
Solvation input
| CPCM Dielectric | -0.03306372Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68478163 | Eh |
| Nuclear Repulsion | 2824.17133952 | Eh |
| Electronic Energy | -4868.85612115 | Eh |
| One Electron Energy | -8419.83135577 | Eh |
| Two Electron Energy | 3550.97523462 | Eh |
| Potential Energy | -4083.38598598 | Eh |
| Kinetic Energy | 2038.70120435 | Eh |
| Virial Ratio | 2.00293499 | |
| Dispersion correction | -0.026746755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.38665 | -25.24322 | 2.14342 |
| y | -9.08405 | 7.53617 | -1.54788 |
| z | -7.91821 | 6.47277 | -1.44545 |
| μ [Debye] | 7.65900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68478163 | Eh |
| Final Single Point Energy | -2044.71152839 | |
| CPCM Dielectric | -0.03306372 | Eh |
| Nuclear Repulsion | 2824.17133952 | Eh |
| Dispersion correction | -0.026746755 | Eh |
Report data
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