GENERAL INFO
| Title: | difenoconazole_RS_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209871 |
| 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 | 1.735168 |
| Cl2 | C27 | 1.731764 |
| O3 | C10 | 1.423921 |
| O3 | C9 | 1.392254 |
| O4 | C12 | 1.417153 |
| O4 | C9 | 1.404193 |
| O5 | C22 | 1.369918 |
| O5 | C19 | 1.358302 |
| N6 | C11 | 1.438060 |
| N6 | C20 | 1.335838 |
| N6 | N7 | 1.334999 |
| N7 | C21 | 1.308212 |
| N8 | C21 | 1.348558 |
| N8 | C20 | 1.310497 |
| C9 | C11 | 1.536684 |
| C9 | C13 | 1.524175 |
| C10 | C12 | 1.517872 |
| C10 | C14 | 1.506987 |
| C10 | H28 | 1.097635 |
| C11 | H29 | 1.089324 |
| C11 | H30 | 1.088409 |
| C12 | H31 | 1.096512 |
| C12 | H32 | 1.090510 |
| C13 | C16 | 1.392643 |
| C13 | C15 | 1.392603 |
| C14 | H33 | 1.090620 |
| C14 | H35 | 1.090483 |
| C14 | H34 | 1.090092 |
| C15 | C17 | 1.386918 |
| C16 | C18 | 1.382063 |
| C16 | H36 | 1.080944 |
| C17 | C19 | 1.387468 |
| C17 | H37 | 1.081560 |
| C18 | C19 | 1.387439 |
| C18 | H38 | 1.082105 |
| C20 | H39 | 1.078789 |
| C21 | H40 | 1.079142 |
| C22 | C24 | 1.388514 |
| C22 | C23 | 1.385358 |
| C23 | C25 | 1.386577 |
| C23 | H41 | 1.082296 |
| C24 | C26 | 1.385253 |
| C24 | H42 | 1.082727 |
| C25 | C27 | 1.385268 |
| C25 | H43 | 1.081419 |
| C26 | C27 | 1.386962 |
| C26 | H44 | 1.081442 |
Solvation input
| CPCM Dielectric | -0.02841782Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69926603 | Eh |
| Nuclear Repulsion | 2706.84541407 | Eh |
| Electronic Energy | -4751.54468010 | Eh |
| One Electron Energy | -8184.24389695 | Eh |
| Two Electron Energy | 3432.69921685 | Eh |
| Potential Energy | -4083.39713050 | Eh |
| Kinetic Energy | 2038.69786447 | Eh |
| Virial Ratio | 2.00294374 | |
| Dispersion correction | -0.024533972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.54909 | -33.18900 | -0.63991 |
| y | 3.98341 | -2.71648 | 1.26693 |
| z | -8.34309 | 7.47056 | -0.87253 |
| μ [Debye] | 4.23489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69926603 | Eh |
| Final Single Point Energy | -2044.7238 | |
| CPCM Dielectric | -0.02841782 | Eh |
| Nuclear Repulsion | 2706.84541407 | Eh |
| Dispersion correction | -0.024533972 | Eh |
Report data
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