GENERAL INFO
| Title: | difenoconazole_RR_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466253 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734965 |
| Cl2 | C27 | 1.731565 |
| O3 | C9 | 1.392472 |
| O3 | C10 | 1.429556 |
| O4 | C12 | 1.420010 |
| O4 | C9 | 1.391690 |
| O5 | C22 | 1.370449 |
| O5 | C19 | 1.355612 |
| N6 | C20 | 1.323791 |
| N6 | N7 | 1.335549 |
| N6 | C11 | 1.447976 |
| N7 | C21 | 1.319305 |
| N7 | H45 | 1.016413 |
| N8 | C20 | 1.322428 |
| N8 | C21 | 1.322673 |
| C9 | C11 | 1.531067 |
| C9 | C13 | 1.524130 |
| C10 | C12 | 1.536532 |
| C10 | H28 | 1.092507 |
| C10 | C14 | 1.511863 |
| C11 | H30 | 1.089107 |
| C11 | H29 | 1.088565 |
| C12 | H32 | 1.094910 |
| C12 | H31 | 1.089508 |
| C13 | C15 | 1.395160 |
| C13 | C16 | 1.391305 |
| C14 | H34 | 1.090256 |
| C14 | H35 | 1.091207 |
| C14 | H33 | 1.091075 |
| C15 | C17 | 1.382979 |
| C16 | C18 | 1.384261 |
| C16 | H36 | 1.081449 |
| C17 | H37 | 1.082311 |
| C17 | C19 | 1.388290 |
| C18 | H38 | 1.081764 |
| C18 | C19 | 1.387665 |
| C20 | H39 | 1.078706 |
| C21 | H40 | 1.078303 |
| C22 | C24 | 1.384958 |
| C22 | C23 | 1.388008 |
| C23 | H41 | 1.082864 |
| C23 | C25 | 1.385382 |
| C24 | H42 | 1.082415 |
| C24 | C26 | 1.386279 |
| C25 | C27 | 1.386957 |
| C25 | H43 | 1.081639 |
| C26 | H44 | 1.081533 |
| C26 | C27 | 1.385197 |
Solvation input
| CPCM Dielectric | -0.10247944Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13900590 | Eh |
| Nuclear Repulsion | 2732.06290877 | Eh |
| Electronic Energy | -4777.20191466 | Eh |
| One Electron Energy | -8210.14520307 | Eh |
| Two Electron Energy | 3432.94328841 | Eh |
| Potential Energy | -4084.16949297 | Eh |
| Kinetic Energy | 2039.03048708 | Eh |
| Virial Ratio | 2.00299580 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.70245 | -13.79038 | 7.91207 |
| y | 9.64543 | -9.53167 | 0.11376 |
| z | -3.50419 | 4.28106 | 0.77687 |
| μ [Debye] | 20.20966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1390059 | Eh |
| Dispersion correction | -0.02538442 | Eh |
| Final Single Point Energy | -2045.16439031 | Eh |
| CPCM Dielectric | -0.10247944 | Eh |
| Nuclear Repulsion | 2732.06290877 | Eh |
Report data
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