GENERAL INFO
| Title: | difenoconazole_RR_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210118 |
| 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 | 1.730005 |
| Cl2 | C27 | 1.732253 |
| O3 | C10 | 1.429451 |
| O3 | C9 | 1.392224 |
| O4 | C12 | 1.417823 |
| O4 | C9 | 1.401911 |
| O5 | C22 | 1.371397 |
| O5 | C19 | 1.363671 |
| N6 | C11 | 1.438450 |
| N6 | N7 | 1.335748 |
| N6 | C20 | 1.334082 |
| N7 | C21 | 1.306400 |
| N8 | C21 | 1.346229 |
| N8 | C20 | 1.309564 |
| C9 | C11 | 1.533485 |
| C9 | C13 | 1.530025 |
| C10 | C12 | 1.535788 |
| C10 | C14 | 1.512250 |
| C10 | H28 | 1.092526 |
| C11 | H29 | 1.089427 |
| C11 | H30 | 1.088959 |
| C12 | H32 | 1.095707 |
| C12 | H31 | 1.088910 |
| C13 | C15 | 1.394390 |
| C13 | C16 | 1.394250 |
| C14 | H33 | 1.091140 |
| C14 | H34 | 1.090635 |
| C14 | H35 | 1.089371 |
| C15 | C17 | 1.386371 |
| C16 | C18 | 1.383435 |
| C16 | H36 | 1.081277 |
| C17 | C19 | 1.384662 |
| C17 | H37 | 1.081792 |
| C18 | C19 | 1.387369 |
| C18 | H38 | 1.081480 |
| C20 | H39 | 1.079061 |
| C21 | H40 | 1.078737 |
| C22 | C24 | 1.388440 |
| C22 | C23 | 1.386242 |
| C23 | C25 | 1.385888 |
| C23 | H41 | 1.081983 |
| C24 | C26 | 1.385796 |
| C24 | H42 | 1.082271 |
| C25 | C27 | 1.385340 |
| C25 | H43 | 1.081100 |
| C26 | C27 | 1.386263 |
| C26 | H44 | 1.081133 |
Solvation input
| CPCM Dielectric | -0.03835484Eh |
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 | -2044.68544812 | Eh |
| Nuclear Repulsion | 2779.08640916 | Eh |
| Electronic Energy | -4823.77185728 | Eh |
| One Electron Energy | -8329.01595198 | Eh |
| Two Electron Energy | 3505.24409470 | Eh |
| Potential Energy | -4083.39677085 | Eh |
| Kinetic Energy | 2038.71132273 | Eh |
| Virial Ratio | 2.00293034 | |
| Dispersion correction | -0.026315918 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.42730 | -19.76379 | -0.33649 |
| y | -6.36369 | 4.47476 | -1.88892 |
| z | -3.75309 | 1.91873 | -1.83436 |
| μ [Debye] | 6.74708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68544812 | Eh |
| Final Single Point Energy | -2044.71176404 | |
| CPCM Dielectric | -0.03835484 | Eh |
| Nuclear Repulsion | 2779.08640916 | Eh |
| Dispersion correction | -0.026315918 | Eh |
Report data
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