GENERAL INFO
| Title: | difenoconazole_RR_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210170 |
| 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 | 1.731335 |
| Cl2 | C27 | 1.732342 |
| O3 | C10 | 1.431070 |
| O3 | C9 | 1.402232 |
| O4 | C12 | 1.413556 |
| O4 | C9 | 1.389093 |
| O5 | C22 | 1.367519 |
| O5 | C19 | 1.360186 |
| N6 | C11 | 1.437905 |
| N6 | C20 | 1.335575 |
| N6 | N7 | 1.334556 |
| N7 | C21 | 1.307828 |
| N8 | C21 | 1.347782 |
| N8 | C20 | 1.309827 |
| C9 | C11 | 1.530975 |
| C9 | C13 | 1.530364 |
| C10 | C12 | 1.531888 |
| C10 | C14 | 1.510460 |
| C10 | H28 | 1.093918 |
| C11 | H29 | 1.090452 |
| C11 | H30 | 1.089040 |
| C12 | H32 | 1.097251 |
| C12 | H31 | 1.089240 |
| C13 | C16 | 1.393739 |
| C13 | C15 | 1.393325 |
| C14 | H34 | 1.091516 |
| C14 | H35 | 1.091100 |
| C14 | H33 | 1.090331 |
| C15 | C17 | 1.386870 |
| C16 | C18 | 1.382935 |
| C16 | H36 | 1.081270 |
| C17 | C19 | 1.384981 |
| C17 | H37 | 1.082014 |
| C18 | C19 | 1.387624 |
| C18 | H38 | 1.081795 |
| C20 | H39 | 1.078660 |
| C21 | H40 | 1.079031 |
| C22 | C23 | 1.388727 |
| C22 | C24 | 1.386073 |
| C23 | C25 | 1.385574 |
| C23 | H41 | 1.082593 |
| C24 | C26 | 1.386128 |
| C24 | H42 | 1.082214 |
| C25 | C27 | 1.386490 |
| C25 | H43 | 1.081360 |
| C26 | C27 | 1.385247 |
| C26 | H44 | 1.081386 |
Solvation input
| CPCM Dielectric | -0.03044439Eh |
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 | -2044.69582419 | Eh |
| Nuclear Repulsion | 2764.95657251 | Eh |
| Electronic Energy | -4809.65239670 | Eh |
| One Electron Energy | -8301.13818602 | Eh |
| Two Electron Energy | 3491.48578932 | Eh |
| Potential Energy | -4083.40167725 | Eh |
| Kinetic Energy | 2038.70585306 | Eh |
| Virial Ratio | 2.00293812 | |
| Dispersion correction | -0.025648422 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.85927 | -18.34949 | 0.50977 |
| y | -9.74210 | 7.38144 | -2.36066 |
| z | 7.80939 | -6.95294 | 0.85645 |
| μ [Debye] | 6.51320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69582419 | Eh |
| Final Single Point Energy | -2044.72147261 | |
| CPCM Dielectric | -0.03044439 | Eh |
| Nuclear Repulsion | 2764.95657251 | Eh |
| Dispersion correction | -0.025648422 | Eh |
Report data
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