GENERAL INFO
| Title: | difenoconazole_RR_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210149 |
| 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 | 1.733670 |
| Cl2 | C27 | 1.732454 |
| O3 | C10 | 1.431084 |
| O3 | C9 | 1.402168 |
| O4 | C12 | 1.414232 |
| O4 | C9 | 1.392507 |
| O5 | C22 | 1.366503 |
| O5 | C19 | 1.363993 |
| N6 | C11 | 1.440523 |
| N6 | C20 | 1.336279 |
| N6 | N7 | 1.334973 |
| N7 | C21 | 1.307738 |
| N8 | C21 | 1.348180 |
| N8 | C20 | 1.311296 |
| C9 | C11 | 1.534395 |
| C9 | C13 | 1.527721 |
| C10 | C12 | 1.525703 |
| C10 | C14 | 1.509802 |
| C10 | H28 | 1.094761 |
| C11 | H30 | 1.090384 |
| C11 | H29 | 1.087532 |
| C12 | H32 | 1.097263 |
| C12 | H31 | 1.089202 |
| C13 | C15 | 1.392830 |
| C13 | C16 | 1.392211 |
| C14 | H33 | 1.091308 |
| C14 | H34 | 1.091048 |
| C14 | H35 | 1.090347 |
| C15 | C17 | 1.385609 |
| C16 | C18 | 1.383080 |
| C16 | H36 | 1.080321 |
| C17 | C19 | 1.384697 |
| C17 | H37 | 1.082084 |
| C18 | C19 | 1.386307 |
| C18 | H38 | 1.082227 |
| C20 | H39 | 1.078545 |
| C21 | H40 | 1.079317 |
| C22 | C24 | 1.389225 |
| C22 | C23 | 1.387190 |
| C23 | C25 | 1.385711 |
| C23 | H41 | 1.082374 |
| C24 | C26 | 1.385525 |
| C24 | H42 | 1.082257 |
| C25 | C27 | 1.385748 |
| C25 | H43 | 1.081459 |
| C26 | C27 | 1.385875 |
| C26 | H44 | 1.081536 |
Solvation input
| CPCM Dielectric | -0.02801800Eh |
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 | -2044.69757968 | Eh |
| Nuclear Repulsion | 2790.11463166 | Eh |
| Electronic Energy | -4834.81221134 | Eh |
| One Electron Energy | -8351.26990061 | Eh |
| Two Electron Energy | 3516.45768927 | Eh |
| Potential Energy | -4083.39438488 | Eh |
| Kinetic Energy | 2038.69680520 | Eh |
| Virial Ratio | 2.00294344 | |
| Dispersion correction | -0.026122483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.31879 | -20.52972 | 1.78908 |
| y | -11.69467 | 9.80784 | -1.88683 |
| z | 11.47498 | -10.98594 | 0.48904 |
| μ [Debye] | 6.72501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69757968 | Eh |
| Final Single Point Energy | -2044.72370216 | |
| CPCM Dielectric | -0.028018 | Eh |
| Nuclear Repulsion | 2790.11463166 | Eh |
| Dispersion correction | -0.026122483 | Eh |
Report data
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