GENERAL INFO
| Title: | difenoconazole_RR_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210187 |
| 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 | 1.732395 |
| Cl2 | C27 | 1.732306 |
| O3 | C10 | 1.425479 |
| O3 | C9 | 1.396520 |
| O4 | C12 | 1.415329 |
| O4 | C9 | 1.397009 |
| O5 | C22 | 1.366589 |
| O5 | C19 | 1.360475 |
| N6 | C11 | 1.437958 |
| N6 | C20 | 1.336241 |
| N6 | N7 | 1.334721 |
| N7 | C21 | 1.307393 |
| N8 | C21 | 1.348737 |
| N8 | C20 | 1.310774 |
| C9 | C11 | 1.532853 |
| C9 | C13 | 1.527018 |
| C10 | C12 | 1.521333 |
| C10 | C14 | 1.509457 |
| C10 | H28 | 1.096219 |
| C11 | H30 | 1.090151 |
| C11 | H29 | 1.087581 |
| C12 | H32 | 1.097477 |
| C12 | H31 | 1.089201 |
| C13 | C15 | 1.394123 |
| C13 | C16 | 1.391991 |
| C14 | H34 | 1.091101 |
| C14 | H35 | 1.091035 |
| C14 | H33 | 1.090107 |
| C15 | C17 | 1.384949 |
| C16 | C18 | 1.384577 |
| C16 | H36 | 1.081288 |
| C17 | C19 | 1.386433 |
| C17 | H37 | 1.082083 |
| C18 | C19 | 1.387134 |
| C18 | H38 | 1.081960 |
| C20 | H39 | 1.078320 |
| C21 | H40 | 1.079115 |
| C22 | C24 | 1.388945 |
| C22 | C23 | 1.387042 |
| C23 | C25 | 1.385564 |
| C23 | H41 | 1.082383 |
| C24 | C26 | 1.385734 |
| C24 | H42 | 1.082419 |
| C25 | C27 | 1.385629 |
| C25 | H43 | 1.081405 |
| C26 | C27 | 1.386121 |
| C26 | H44 | 1.081457 |
Solvation input
| CPCM Dielectric | -0.03028813Eh |
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 | -2044.69921607 | Eh |
| Nuclear Repulsion | 2695.68781133 | Eh |
| Electronic Energy | -4740.38702740 | Eh |
| One Electron Energy | -8161.80267721 | Eh |
| Two Electron Energy | 3421.41564981 | Eh |
| Potential Energy | -4083.39557293 | Eh |
| Kinetic Energy | 2038.69635686 | Eh |
| Virial Ratio | 2.00294446 | |
| Dispersion correction | -0.024075602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.24474 | -22.59344 | -1.34870 |
| y | 0.74729 | -1.19464 | -0.44734 |
| z | -7.36095 | 6.02443 | -1.33652 |
| μ [Debye] | 4.95839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69921607 | Eh |
| Final Single Point Energy | -2044.72329167 | |
| CPCM Dielectric | -0.03028813 | Eh |
| Nuclear Repulsion | 2695.68781133 | Eh |
| Dispersion correction | -0.024075602 | Eh |
Report data
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