GENERAL INFO
| Title: | difenoconazole_RS_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209898 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733959 |
| Cl2 | C27 | 1.732418 |
| O3 | C10 | 1.430600 |
| O3 | C9 | 1.401650 |
| O4 | C12 | 1.415894 |
| O4 | C9 | 1.392512 |
| O5 | C22 | 1.366251 |
| O5 | C19 | 1.359959 |
| N6 | C11 | 1.439900 |
| N6 | C20 | 1.335664 |
| N6 | N7 | 1.334574 |
| N7 | C21 | 1.307277 |
| N8 | C21 | 1.347903 |
| N8 | C20 | 1.311186 |
| C9 | C11 | 1.534735 |
| C9 | C13 | 1.527932 |
| C10 | C12 | 1.527131 |
| C10 | C14 | 1.512840 |
| C10 | H28 | 1.093210 |
| C11 | H30 | 1.090091 |
| C11 | H29 | 1.087041 |
| C12 | H32 | 1.095571 |
| C12 | H31 | 1.089878 |
| C13 | C15 | 1.392960 |
| C13 | C16 | 1.392067 |
| C14 | H34 | 1.091733 |
| C14 | H33 | 1.090903 |
| C14 | H35 | 1.090785 |
| C15 | C17 | 1.386385 |
| C16 | C18 | 1.382550 |
| C16 | H36 | 1.080418 |
| C17 | C19 | 1.387756 |
| C17 | H37 | 1.082080 |
| C18 | C19 | 1.385585 |
| C18 | H38 | 1.082301 |
| C20 | H39 | 1.078438 |
| C21 | H40 | 1.078963 |
| C22 | C24 | 1.388854 |
| C22 | C23 | 1.386721 |
| C23 | C25 | 1.385658 |
| C23 | H41 | 1.082250 |
| C24 | C26 | 1.385886 |
| C24 | H42 | 1.082518 |
| C25 | C27 | 1.385522 |
| C25 | H43 | 1.081416 |
| C26 | C27 | 1.386265 |
| C26 | H44 | 1.081460 |
Solvation input
| CPCM Dielectric | -0.02917223Eh |
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 | -2044.69774524 | Eh |
| Nuclear Repulsion | 2759.62009645 | Eh |
| Electronic Energy | -4804.31784169 | Eh |
| One Electron Energy | -8290.38316979 | Eh |
| Two Electron Energy | 3486.06532810 | Eh |
| Potential Energy | -4083.39735890 | Eh |
| Kinetic Energy | 2038.69961366 | Eh |
| Virial Ratio | 2.00294214 | |
| Dispersion correction | -0.025301025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.72936 | -31.20447 | 1.52488 |
| y | 1.23717 | 0.57224 | 1.80941 |
| z | -10.93266 | 10.12862 | -0.80404 |
| μ [Debye] | 6.35232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69774524 | Eh |
| CPCM Dielectric | -0.02917223 | Eh |
| Nuclear Repulsion | 2759.62009645 | Eh |
| Dispersion correction | -0.025301025 | Eh |
Report data
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