GENERAL INFO
| Title: | difenoconazole_RR_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210186 |
| 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 | 1.731633 |
| Cl2 | C27 | 1.731458 |
| O3 | C10 | 1.424572 |
| O3 | C9 | 1.398193 |
| O4 | C12 | 1.415996 |
| O4 | C9 | 1.399168 |
| O5 | C22 | 1.369360 |
| O5 | C19 | 1.359643 |
| N6 | C11 | 1.437784 |
| N6 | C20 | 1.335828 |
| N6 | N7 | 1.335058 |
| N7 | C21 | 1.308382 |
| N8 | C21 | 1.348681 |
| N8 | C20 | 1.310256 |
| C9 | C11 | 1.535954 |
| C9 | C13 | 1.525367 |
| C10 | C12 | 1.515645 |
| C10 | C14 | 1.507819 |
| C10 | H28 | 1.097401 |
| C11 | H30 | 1.090206 |
| C11 | H29 | 1.088112 |
| C12 | H32 | 1.097336 |
| C12 | H31 | 1.089161 |
| C13 | C15 | 1.394585 |
| C13 | C16 | 1.391453 |
| C14 | H34 | 1.090893 |
| C14 | H35 | 1.090799 |
| C14 | H33 | 1.090190 |
| C15 | C17 | 1.384871 |
| C16 | C18 | 1.384524 |
| C16 | H36 | 1.080918 |
| C17 | C19 | 1.387572 |
| C17 | H37 | 1.082124 |
| C18 | C19 | 1.386846 |
| C18 | H38 | 1.081729 |
| C20 | H39 | 1.078508 |
| C21 | H40 | 1.079131 |
| C22 | C24 | 1.388372 |
| C22 | C23 | 1.385939 |
| C23 | C25 | 1.386444 |
| C23 | H41 | 1.082296 |
| C24 | C26 | 1.385195 |
| C24 | H42 | 1.082670 |
| C25 | C27 | 1.385482 |
| C25 | H43 | 1.081500 |
| C26 | C27 | 1.386833 |
| C26 | H44 | 1.081374 |
Solvation input
| CPCM Dielectric | -0.02949717Eh |
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 | -2044.69923545 | Eh |
| Nuclear Repulsion | 2690.25513706 | Eh |
| Electronic Energy | -4734.95437251 | Eh |
| One Electron Energy | -8151.04828918 | Eh |
| Two Electron Energy | 3416.09391668 | Eh |
| Potential Energy | -4083.39369155 | Eh |
| Kinetic Energy | 2038.69445610 | Eh |
| Virial Ratio | 2.00294540 | |
| Dispersion correction | -0.023964549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.88512 | -24.16603 | -1.28090 |
| y | 2.45927 | -2.77378 | -0.31451 |
| z | -7.72198 | 6.55233 | -1.16965 |
| μ [Debye] | 4.48085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69923545 | Eh |
| Final Single Point Energy | -2044.7232 | |
| CPCM Dielectric | -0.02949717 | Eh |
| Nuclear Repulsion | 2690.25513706 | Eh |
| Dispersion correction | -0.023964549 | Eh |
Report data
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