GENERAL INFO
| Title: | difenoconazole_RS_CONF128_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209829 |
| 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 | 1.733369 |
| Cl2 | C27 | 1.731759 |
| O3 | C10 | 1.430812 |
| O3 | C9 | 1.400250 |
| O4 | C12 | 1.415990 |
| O4 | C9 | 1.393526 |
| O5 | C22 | 1.371618 |
| O5 | C19 | 1.363260 |
| N6 | C11 | 1.438030 |
| N6 | N7 | 1.335278 |
| N6 | C20 | 1.333486 |
| N7 | C21 | 1.306532 |
| N8 | C21 | 1.346810 |
| N8 | C20 | 1.310580 |
| C9 | C11 | 1.529026 |
| C9 | C13 | 1.528408 |
| C10 | C12 | 1.531311 |
| C10 | C14 | 1.511813 |
| C10 | H28 | 1.093180 |
| C11 | H29 | 1.089369 |
| C11 | H30 | 1.086848 |
| C12 | H32 | 1.094950 |
| C12 | H31 | 1.089462 |
| C13 | C15 | 1.393928 |
| C13 | C16 | 1.392448 |
| C14 | H33 | 1.091172 |
| C14 | H35 | 1.090412 |
| C14 | H34 | 1.090352 |
| C15 | C17 | 1.386539 |
| C16 | C18 | 1.382557 |
| C16 | H36 | 1.080443 |
| C17 | C19 | 1.387151 |
| C17 | H37 | 1.081775 |
| C18 | C19 | 1.385930 |
| C18 | H38 | 1.081739 |
| C20 | H39 | 1.077801 |
| C21 | H40 | 1.078711 |
| C22 | C23 | 1.388467 |
| C22 | C24 | 1.386631 |
| C23 | C25 | 1.385850 |
| C23 | H41 | 1.082272 |
| C24 | C26 | 1.385674 |
| C24 | H42 | 1.082008 |
| C25 | C27 | 1.386238 |
| C25 | H43 | 1.081141 |
| C26 | C27 | 1.385611 |
| C26 | H44 | 1.081219 |
Solvation input
| CPCM Dielectric | -0.03566667Eh |
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 | -2044.68981922 | Eh |
| Nuclear Repulsion | 2705.84108439 | Eh |
| Electronic Energy | -4750.53090361 | Eh |
| One Electron Energy | -8182.20226207 | Eh |
| Two Electron Energy | 3431.67135846 | Eh |
| Potential Energy | -4083.39612573 | Eh |
| Kinetic Energy | 2038.70630651 | Eh |
| Virial Ratio | 2.00293496 | |
| Dispersion correction | -0.024557393 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.22442 | -31.84382 | -0.61940 |
| y | 3.53074 | -1.91882 | 1.61192 |
| z | -9.20062 | 7.44400 | -1.75662 |
| μ [Debye] | 6.26111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68981922 | Eh |
| Final Single Point Energy | -2044.71437661 | |
| CPCM Dielectric | -0.03566667 | Eh |
| Nuclear Repulsion | 2705.84108439 | Eh |
| Dispersion correction | -0.024557393 | Eh |
Report data
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