GENERAL INFO
| Title: | difenoconazole_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210183 |
| 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 | 1.733069 |
| Cl2 | C27 | 1.732463 |
| O3 | C10 | 1.426526 |
| O3 | C9 | 1.392343 |
| O4 | C12 | 1.417886 |
| O4 | C9 | 1.397496 |
| O5 | C22 | 1.366386 |
| O5 | C19 | 1.362647 |
| N6 | C11 | 1.439720 |
| N6 | C20 | 1.336219 |
| N6 | N7 | 1.334872 |
| N7 | C21 | 1.307490 |
| N8 | C21 | 1.348272 |
| N8 | C20 | 1.310929 |
| C9 | C11 | 1.532853 |
| C9 | C13 | 1.527522 |
| C10 | C12 | 1.537611 |
| C10 | C14 | 1.512728 |
| C10 | H28 | 1.092930 |
| C11 | H29 | 1.090327 |
| C11 | H30 | 1.087804 |
| C12 | H32 | 1.096190 |
| C12 | H31 | 1.089661 |
| C13 | C15 | 1.392515 |
| C13 | C16 | 1.392087 |
| C14 | H34 | 1.091439 |
| C14 | H35 | 1.091232 |
| C14 | H33 | 1.090174 |
| C15 | C17 | 1.385510 |
| C16 | C18 | 1.382858 |
| C16 | H36 | 1.081027 |
| C17 | C19 | 1.386899 |
| C17 | H37 | 1.082134 |
| C18 | C19 | 1.384455 |
| C18 | H38 | 1.082089 |
| C20 | H39 | 1.078663 |
| C21 | H40 | 1.079101 |
| C22 | C24 | 1.389385 |
| C22 | C23 | 1.387060 |
| C23 | C25 | 1.385577 |
| C23 | H41 | 1.082429 |
| C24 | C26 | 1.385739 |
| C24 | H42 | 1.082726 |
| C25 | C27 | 1.385698 |
| C25 | H43 | 1.081487 |
| C26 | C27 | 1.386095 |
| C26 | H44 | 1.081461 |
Solvation input
| CPCM Dielectric | -0.02774065Eh |
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 | -2044.69667977 | Eh |
| Nuclear Repulsion | 2799.14562823 | Eh |
| Electronic Energy | -4843.84230800 | Eh |
| One Electron Energy | -8369.34356993 | Eh |
| Two Electron Energy | 3525.50126193 | Eh |
| Potential Energy | -4083.39822558 | Eh |
| Kinetic Energy | 2038.70154581 | Eh |
| Virial Ratio | 2.00294066 | |
| Dispersion correction | -0.026523782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.74101 | -25.83563 | 1.90538 |
| y | -5.11559 | 3.64980 | -1.46579 |
| z | -10.89506 | 10.06803 | -0.82702 |
| μ [Debye] | 6.46185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69667977 | Eh |
| Final Single Point Energy | -2044.72320355 | |
| CPCM Dielectric | -0.02774065 | Eh |
| Nuclear Repulsion | 2799.14562823 | Eh |
| Dispersion correction | -0.026523782 | Eh |
Report data
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