GENERAL INFO
| Title: | difenoconazole_RS_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209838 |
| 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 | 1.732812 |
| Cl2 | C27 | 1.731743 |
| O3 | C10 | 1.427945 |
| O3 | C9 | 1.397483 |
| O4 | C12 | 1.417665 |
| O4 | C9 | 1.394818 |
| O5 | C22 | 1.371281 |
| O5 | C19 | 1.363795 |
| N6 | C11 | 1.437704 |
| N6 | N7 | 1.335665 |
| N6 | C20 | 1.333831 |
| N7 | C21 | 1.306767 |
| N8 | C21 | 1.346871 |
| N8 | C20 | 1.310488 |
| C9 | C11 | 1.530259 |
| C9 | C13 | 1.528152 |
| C10 | C12 | 1.531463 |
| C10 | C14 | 1.512020 |
| C10 | H28 | 1.093179 |
| C11 | H29 | 1.088373 |
| C11 | H30 | 1.088155 |
| C12 | H32 | 1.094249 |
| C12 | H31 | 1.089690 |
| C13 | C15 | 1.394104 |
| C13 | C16 | 1.392200 |
| C14 | H35 | 1.091232 |
| C14 | H34 | 1.090579 |
| C14 | H33 | 1.090290 |
| C15 | C17 | 1.384951 |
| C16 | C18 | 1.384104 |
| C16 | H36 | 1.080909 |
| C17 | C19 | 1.386230 |
| C17 | H37 | 1.081828 |
| C18 | C19 | 1.386717 |
| C18 | H38 | 1.081644 |
| C20 | H39 | 1.077922 |
| C21 | H40 | 1.078658 |
| C22 | C24 | 1.388560 |
| C22 | C23 | 1.386849 |
| C23 | C25 | 1.385606 |
| C23 | H41 | 1.082042 |
| C24 | C26 | 1.385872 |
| C24 | H42 | 1.082169 |
| C25 | C27 | 1.385726 |
| C25 | H43 | 1.081246 |
| C26 | C27 | 1.386130 |
| C26 | H44 | 1.081171 |
Solvation input
| CPCM Dielectric | -0.03365716Eh |
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 | -2044.68925789 | Eh |
| Nuclear Repulsion | 2692.21096260 | Eh |
| Electronic Energy | -4736.90022049 | Eh |
| One Electron Energy | -8154.71045214 | Eh |
| Two Electron Energy | 3417.81023165 | Eh |
| Potential Energy | -4083.39142421 | Eh |
| Kinetic Energy | 2038.70216632 | Eh |
| Virial Ratio | 2.00293672 | |
| Dispersion correction | -0.024370925 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.49076 | -27.35371 | -0.86295 |
| y | 2.87364 | -1.15060 | 1.72304 |
| z | 9.05355 | -9.14512 | -0.09157 |
| μ [Debye] | 4.90373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68925789 | Eh |
| Final Single Point Energy | -2044.71362881 | |
| CPCM Dielectric | -0.03365716 | Eh |
| Nuclear Repulsion | 2692.2109626 | Eh |
| Dispersion correction | -0.024370925 | Eh |
Report data
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