GENERAL INFO
| Title: | difenoconazole_RS_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209872 |
| 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 | 1.733211 |
| Cl2 | C27 | 1.732183 |
| O3 | C10 | 1.425136 |
| O3 | C9 | 1.393134 |
| O4 | C12 | 1.418794 |
| O4 | C9 | 1.403481 |
| O5 | C22 | 1.368515 |
| O5 | C19 | 1.360400 |
| N6 | C11 | 1.440271 |
| N6 | C20 | 1.336021 |
| N6 | N7 | 1.334788 |
| N7 | C21 | 1.307355 |
| N8 | C21 | 1.348121 |
| N8 | C20 | 1.310892 |
| C9 | C11 | 1.534981 |
| C9 | C13 | 1.525425 |
| C10 | C12 | 1.521088 |
| C10 | C14 | 1.506607 |
| C10 | H28 | 1.097361 |
| C11 | H30 | 1.090431 |
| C11 | H29 | 1.087293 |
| C12 | H31 | 1.095454 |
| C12 | H32 | 1.091046 |
| C13 | C15 | 1.393224 |
| C13 | C16 | 1.390747 |
| C14 | H33 | 1.090797 |
| C14 | H35 | 1.090376 |
| C14 | H34 | 1.090016 |
| C15 | C17 | 1.384101 |
| C16 | C18 | 1.384526 |
| C16 | H36 | 1.081032 |
| C17 | C19 | 1.387291 |
| C17 | H37 | 1.082065 |
| C18 | C19 | 1.386747 |
| C18 | H38 | 1.081656 |
| C20 | H39 | 1.078500 |
| C21 | H40 | 1.078982 |
| C22 | C24 | 1.388715 |
| C22 | C23 | 1.385730 |
| C23 | C25 | 1.386617 |
| C23 | H41 | 1.082365 |
| C24 | C26 | 1.385079 |
| C24 | H42 | 1.082461 |
| C25 | C27 | 1.385266 |
| C25 | H43 | 1.081323 |
| C26 | C27 | 1.386842 |
| C26 | H44 | 1.081324 |
Solvation input
| CPCM Dielectric | -0.02935531Eh |
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 | -2044.69838376 | Eh |
| Nuclear Repulsion | 2750.08343950 | Eh |
| Electronic Energy | -4794.78182326 | Eh |
| One Electron Energy | -8271.26621817 | Eh |
| Two Electron Energy | 3476.48439491 | Eh |
| Potential Energy | -4083.40062644 | Eh |
| Kinetic Energy | 2038.70224268 | Eh |
| Virial Ratio | 2.00294116 | |
| Dispersion correction | -0.024791792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.92577 | -23.64977 | 1.27599 |
| y | 0.10465 | 1.38372 | 1.48837 |
| z | -11.27930 | 9.90626 | -1.37305 |
| μ [Debye] | 6.08370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69838376 | Eh |
| Final Single Point Energy | -2044.72317555 | |
| CPCM Dielectric | -0.02935531 | Eh |
| Nuclear Repulsion | 2750.0834395 | Eh |
| Dispersion correction | -0.024791792 | Eh |
Report data
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