GENERAL INFO
| Title: | difenoconazole_RS_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438280 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733635 |
| Cl2 | C27 | 1.731905 |
| O3 | C10 | 1.427199 |
| O3 | C9 | 1.401162 |
| O4 | C12 | 1.415436 |
| O4 | C9 | 1.397921 |
| O5 | C19 | 1.360113 |
| O5 | C22 | 1.368641 |
| N6 | N7 | 1.335182 |
| N6 | C11 | 1.440163 |
| N6 | C20 | 1.336517 |
| N7 | C21 | 1.307427 |
| N8 | C20 | 1.310948 |
| N8 | C21 | 1.348427 |
| C9 | C11 | 1.542668 |
| C9 | C13 | 1.519213 |
| C10 | C14 | 1.508492 |
| C10 | H28 | 1.096122 |
| C10 | C12 | 1.518726 |
| C11 | H30 | 1.091052 |
| C11 | H29 | 1.087157 |
| C12 | H32 | 1.089700 |
| C12 | H31 | 1.097432 |
| C13 | C16 | 1.391961 |
| C13 | C15 | 1.392330 |
| C14 | H34 | 1.091372 |
| C14 | H33 | 1.090763 |
| C14 | H35 | 1.090124 |
| C15 | C17 | 1.386320 |
| C16 | C18 | 1.382272 |
| C16 | H36 | 1.080355 |
| C17 | H37 | 1.081734 |
| C17 | C19 | 1.387077 |
| C18 | H38 | 1.082106 |
| C18 | C19 | 1.386258 |
| C20 | H39 | 1.078199 |
| C21 | H40 | 1.079089 |
| C22 | C23 | 1.388700 |
| C22 | C24 | 1.386027 |
| C23 | H41 | 1.082657 |
| C23 | C25 | 1.385120 |
| C24 | H42 | 1.082331 |
| C24 | C26 | 1.386360 |
| C25 | C27 | 1.386745 |
| C25 | H43 | 1.081403 |
| C26 | H44 | 1.081460 |
| C26 | C27 | 1.385413 |
Solvation input
| CPCM Dielectric | -0.03003668Eh |
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 | -2044.69731298 | Eh |
| Nuclear Repulsion | 2743.28961052 | Eh |
| Electronic Energy | -4787.98692351 | Eh |
| One Electron Energy | -8257.89517668 | Eh |
| Two Electron Energy | 3469.90825317 | Eh |
| Potential Energy | -4083.39412856 | Eh |
| Kinetic Energy | 2038.69681558 | Eh |
| Virial Ratio | 2.00294330 | |
| Dispersion correction | -0.024787086 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.55578 | -33.55352 | 2.00226 |
| y | -1.13361 | 2.72672 | 1.59311 |
| z | -9.74385 | 9.54730 | -0.19655 |
| μ [Debye] | 6.52290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69731298 | Eh |
| Final Single Point Energy | -2044.72210007 | |
| CPCM Dielectric | -0.03003668 | Eh |
| Nuclear Repulsion | 2743.28961052 | Eh |
| Dispersion correction | -0.024787086 | Eh |
Report data
This HTML file
