GENERAL INFO
| Title: | difenoconazole_RS_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209856 |
| 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 | 1.734212 |
| Cl2 | C27 | 1.732237 |
| O3 | C10 | 1.424030 |
| O3 | C9 | 1.391390 |
| O4 | C12 | 1.417788 |
| O4 | C9 | 1.404893 |
| O5 | C22 | 1.367080 |
| O5 | C19 | 1.361169 |
| N6 | C11 | 1.438031 |
| N6 | C20 | 1.335733 |
| N6 | N7 | 1.334830 |
| N7 | C21 | 1.307953 |
| N8 | C21 | 1.348478 |
| N8 | C20 | 1.310507 |
| C9 | C11 | 1.535482 |
| C9 | C13 | 1.524815 |
| C10 | C12 | 1.517035 |
| C10 | C14 | 1.506390 |
| C10 | H28 | 1.097791 |
| C11 | H29 | 1.089309 |
| C11 | H30 | 1.088447 |
| C12 | H31 | 1.096595 |
| C12 | H32 | 1.090534 |
| C13 | C15 | 1.393884 |
| C13 | C16 | 1.391695 |
| C14 | H34 | 1.090741 |
| C14 | H33 | 1.090444 |
| C14 | H35 | 1.090198 |
| C15 | C17 | 1.385077 |
| C16 | C18 | 1.384238 |
| C16 | H36 | 1.081010 |
| C17 | C19 | 1.386181 |
| C17 | H37 | 1.082000 |
| C18 | C19 | 1.386836 |
| C18 | H38 | 1.081986 |
| C20 | H39 | 1.078734 |
| C21 | H40 | 1.079139 |
| C22 | C23 | 1.388873 |
| C22 | C24 | 1.386754 |
| C23 | C25 | 1.385615 |
| C23 | H41 | 1.082433 |
| C24 | C26 | 1.385799 |
| C24 | H42 | 1.082384 |
| C25 | C27 | 1.386111 |
| C25 | H43 | 1.081414 |
| C26 | C27 | 1.385582 |
| C26 | H44 | 1.081424 |
Solvation input
| CPCM Dielectric | -0.02835486Eh |
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 | -2044.69930102 | Eh |
| Nuclear Repulsion | 2691.72434974 | Eh |
| Electronic Energy | -4736.42365076 | Eh |
| One Electron Energy | -8153.83673377 | Eh |
| Two Electron Energy | 3417.41308300 | Eh |
| Potential Energy | -4083.40102349 | Eh |
| Kinetic Energy | 2038.70172247 | Eh |
| Virial Ratio | 2.00294186 | |
| Dispersion correction | -0.024321200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.44848 | -27.14233 | -0.69384 |
| y | -2.84910 | 3.90300 | 1.05390 |
| z | -10.66548 | 9.78020 | -0.88528 |
| μ [Debye] | 3.91788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69930102 | Eh |
| Final Single Point Energy | -2044.72362222 | |
| CPCM Dielectric | -0.02835486 | Eh |
| Nuclear Repulsion | 2691.72434974 | Eh |
| Dispersion correction | -0.024321200 | Eh |
Report data
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