GENERAL INFO
| Title: | difenoconazole_RR_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210190 |
| 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 | 1.732418 |
| Cl2 | C27 | 1.732385 |
| O3 | C10 | 1.424187 |
| O3 | C9 | 1.396700 |
| O4 | C12 | 1.416007 |
| O4 | C9 | 1.399707 |
| O5 | C22 | 1.366291 |
| O5 | C19 | 1.360180 |
| N6 | C11 | 1.438619 |
| N6 | C20 | 1.335949 |
| N6 | N7 | 1.334744 |
| N7 | C21 | 1.307991 |
| N8 | C21 | 1.348213 |
| N8 | C20 | 1.310805 |
| C9 | C11 | 1.534667 |
| C9 | C13 | 1.525153 |
| C10 | C12 | 1.516788 |
| C10 | C14 | 1.507808 |
| C10 | H28 | 1.097204 |
| C11 | H30 | 1.090333 |
| C11 | H29 | 1.088054 |
| C12 | H32 | 1.097056 |
| C12 | H31 | 1.089182 |
| C13 | C15 | 1.393967 |
| C13 | C16 | 1.391817 |
| C14 | H33 | 1.090801 |
| C14 | H35 | 1.090638 |
| C14 | H34 | 1.090050 |
| C15 | C17 | 1.384965 |
| C16 | C18 | 1.384638 |
| C16 | H36 | 1.081092 |
| C17 | C19 | 1.386519 |
| C17 | H37 | 1.082057 |
| C18 | C19 | 1.387148 |
| C18 | H38 | 1.081862 |
| C20 | H39 | 1.078288 |
| C21 | H40 | 1.079089 |
| C22 | C23 | 1.388780 |
| C22 | C24 | 1.386923 |
| C23 | C25 | 1.385847 |
| C23 | H41 | 1.082318 |
| C24 | C26 | 1.385567 |
| C24 | H42 | 1.082237 |
| C25 | C27 | 1.385967 |
| C25 | H43 | 1.081341 |
| C26 | C27 | 1.385499 |
| C26 | H44 | 1.081337 |
Solvation input
| CPCM Dielectric | -0.02959496Eh |
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 | -2044.69914866 | Eh |
| Nuclear Repulsion | 2691.35483421 | Eh |
| Electronic Energy | -4736.05398287 | Eh |
| One Electron Energy | -8153.18416344 | Eh |
| Two Electron Energy | 3417.13018057 | Eh |
| Potential Energy | -4083.40015711 | Eh |
| Kinetic Energy | 2038.70100845 | Eh |
| Virial Ratio | 2.00294214 | |
| Dispersion correction | -0.024031357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.83124 | -24.01659 | -1.18534 |
| y | 1.17471 | -1.43825 | -0.26354 |
| z | -8.02148 | 6.80427 | -1.21721 |
| μ [Debye] | 4.37019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69914866 | Eh |
| Final Single Point Energy | -2044.72318002 | |
| CPCM Dielectric | -0.02959496 | Eh |
| Nuclear Repulsion | 2691.35483421 | Eh |
| Dispersion correction | -0.024031357 | Eh |
Report data
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