GENERAL INFO
| Title: | difenoconazole_RR_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210083 |
| 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 | 1.732988 |
| Cl2 | C27 | 1.731900 |
| O3 | C10 | 1.426485 |
| O3 | C9 | 1.400691 |
| O4 | C12 | 1.417945 |
| O4 | C9 | 1.400459 |
| O5 | C22 | 1.371147 |
| O5 | C19 | 1.363359 |
| N6 | C11 | 1.438182 |
| N6 | N7 | 1.336014 |
| N6 | C20 | 1.334529 |
| N7 | C21 | 1.307165 |
| N8 | C21 | 1.347121 |
| N8 | C20 | 1.310229 |
| C9 | C11 | 1.537908 |
| C9 | C13 | 1.523816 |
| C10 | C12 | 1.518655 |
| C10 | C14 | 1.515077 |
| C10 | H28 | 1.090962 |
| C11 | H29 | 1.089786 |
| C11 | H30 | 1.087598 |
| C12 | H31 | 1.095046 |
| C12 | H32 | 1.090401 |
| C13 | C15 | 1.392930 |
| C13 | C16 | 1.392868 |
| C14 | H34 | 1.091218 |
| C14 | H33 | 1.090602 |
| C14 | H35 | 1.090014 |
| C15 | C17 | 1.387813 |
| C16 | C18 | 1.381804 |
| C16 | H36 | 1.080193 |
| C17 | C19 | 1.386588 |
| C17 | H37 | 1.081790 |
| C18 | C19 | 1.386434 |
| C18 | H38 | 1.081741 |
| C20 | H39 | 1.077967 |
| C21 | H40 | 1.078623 |
| C22 | C23 | 1.388590 |
| C22 | C24 | 1.386885 |
| C23 | C25 | 1.386040 |
| C23 | H41 | 1.082154 |
| C24 | C26 | 1.385491 |
| C24 | H42 | 1.082021 |
| C25 | C27 | 1.386112 |
| C25 | H43 | 1.081154 |
| C26 | C27 | 1.385663 |
| C26 | H44 | 1.081156 |
Solvation input
| CPCM Dielectric | -0.03415652Eh |
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 | -2044.68777967 | Eh |
| Nuclear Repulsion | 2710.86343011 | Eh |
| Electronic Energy | -4755.55120979 | Eh |
| One Electron Energy | -8192.35060197 | Eh |
| Two Electron Energy | 3436.79939218 | Eh |
| Potential Energy | -4083.38746288 | Eh |
| Kinetic Energy | 2038.69968321 | Eh |
| Virial Ratio | 2.00293721 | |
| Dispersion correction | -0.024866395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.62585 | -30.60631 | 0.01954 |
| y | -10.05254 | 8.06707 | -1.98546 |
| z | 4.93933 | -4.29002 | 0.64931 |
| μ [Debye] | 5.30989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68777967 | Eh |
| Final Single Point Energy | -2044.71264607 | |
| CPCM Dielectric | -0.03415652 | Eh |
| Nuclear Repulsion | 2710.86343011 | Eh |
| Dispersion correction | -0.024866395 | Eh |
Report data
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