GENERAL INFO
| Title: | difenoconazole_RR_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210159 |
| 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 | 1.735222 |
| Cl2 | C27 | 1.731902 |
| O3 | C10 | 1.426097 |
| O3 | C9 | 1.399635 |
| O4 | C12 | 1.416644 |
| O4 | C9 | 1.398169 |
| O5 | C22 | 1.367436 |
| O5 | C19 | 1.359298 |
| N6 | C11 | 1.438766 |
| N6 | C20 | 1.336557 |
| N6 | N7 | 1.334396 |
| N7 | C21 | 1.307590 |
| N8 | C21 | 1.348405 |
| N8 | C20 | 1.309896 |
| C9 | C11 | 1.541733 |
| C9 | C13 | 1.524229 |
| C10 | C12 | 1.518895 |
| C10 | C14 | 1.515548 |
| C10 | H28 | 1.091536 |
| C11 | H29 | 1.090076 |
| C11 | H30 | 1.088479 |
| C12 | H31 | 1.095323 |
| C12 | H32 | 1.090501 |
| C13 | C16 | 1.393180 |
| C13 | C15 | 1.393086 |
| C14 | H35 | 1.091515 |
| C14 | H34 | 1.090899 |
| C14 | H33 | 1.090424 |
| C15 | C17 | 1.387406 |
| C16 | C18 | 1.381791 |
| C16 | H36 | 1.080198 |
| C17 | C19 | 1.386873 |
| C17 | H37 | 1.081968 |
| C18 | C19 | 1.386521 |
| C18 | H38 | 1.082086 |
| C20 | H39 | 1.079253 |
| C21 | H40 | 1.079038 |
| C22 | C23 | 1.388736 |
| C22 | C24 | 1.386784 |
| C23 | C25 | 1.385747 |
| C23 | H41 | 1.082601 |
| C24 | C26 | 1.385710 |
| C24 | H42 | 1.082361 |
| C25 | C27 | 1.386378 |
| C25 | H43 | 1.081435 |
| C26 | C27 | 1.385615 |
| C26 | H44 | 1.081509 |
Solvation input
| CPCM Dielectric | -0.02968733Eh |
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 | -2044.69637527 | Eh |
| Nuclear Repulsion | 2757.14598454 | Eh |
| Electronic Energy | -4801.84235981 | Eh |
| One Electron Energy | -8285.10449239 | Eh |
| Two Electron Energy | 3483.26213258 | Eh |
| Potential Energy | -4083.38944226 | Eh |
| Kinetic Energy | 2038.69306700 | Eh |
| Virial Ratio | 2.00294468 | |
| Dispersion correction | -0.025364914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.19065 | -26.41577 | 0.77489 |
| y | -3.45271 | 1.71308 | -1.73963 |
| z | -9.69216 | 9.67584 | -0.01632 |
| μ [Debye] | 4.84080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69637527 | Eh |
| Final Single Point Energy | -2044.72174018 | |
| CPCM Dielectric | -0.02968733 | Eh |
| Nuclear Repulsion | 2757.14598454 | Eh |
| Dispersion correction | -0.025364914 | Eh |
Report data
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