GENERAL INFO
| Title: | difenoconazole_RS_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209909 |
| 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 | 1.734874 |
| Cl2 | C27 | 1.732891 |
| O3 | C10 | 1.431941 |
| O3 | C9 | 1.399289 |
| O4 | C12 | 1.415275 |
| O4 | C9 | 1.391604 |
| O5 | C22 | 1.366551 |
| O5 | C19 | 1.365593 |
| N6 | C11 | 1.438511 |
| N6 | C20 | 1.335948 |
| N6 | N7 | 1.334395 |
| N7 | C21 | 1.308563 |
| N8 | C21 | 1.348403 |
| N8 | C20 | 1.310356 |
| C9 | C11 | 1.539056 |
| C9 | C13 | 1.529094 |
| C10 | C12 | 1.527936 |
| C10 | C14 | 1.513136 |
| C10 | H28 | 1.093313 |
| C11 | H30 | 1.089685 |
| C11 | H29 | 1.088347 |
| C12 | H32 | 1.095613 |
| C12 | H31 | 1.089814 |
| C13 | C15 | 1.393012 |
| C13 | C16 | 1.392828 |
| C14 | H35 | 1.091907 |
| C14 | H34 | 1.091040 |
| C14 | H33 | 1.090934 |
| C15 | C17 | 1.386514 |
| C16 | C18 | 1.382453 |
| C16 | H36 | 1.080133 |
| C17 | C19 | 1.383358 |
| C17 | H37 | 1.081943 |
| C18 | C19 | 1.385612 |
| C18 | H38 | 1.082364 |
| C20 | H39 | 1.079066 |
| C21 | H40 | 1.078997 |
| C22 | C24 | 1.389797 |
| C22 | C23 | 1.388129 |
| C23 | C25 | 1.384878 |
| C23 | H41 | 1.082449 |
| C24 | C26 | 1.386541 |
| C24 | H42 | 1.083073 |
| C25 | C27 | 1.386226 |
| C25 | H43 | 1.081448 |
| C26 | C27 | 1.385147 |
| C26 | H44 | 1.081600 |
Solvation input
| CPCM Dielectric | -0.02733463Eh |
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 | -2044.69540436 | Eh |
| Nuclear Repulsion | 2810.43776929 | Eh |
| Electronic Energy | -4855.13317365 | Eh |
| One Electron Energy | -8391.89249827 | Eh |
| Two Electron Energy | 3536.75932462 | Eh |
| Potential Energy | -4083.39615537 | Eh |
| Kinetic Energy | 2038.70075101 | Eh |
| Virial Ratio | 2.00294043 | |
| Dispersion correction | -0.026946722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.18118 | -26.43277 | 1.74841 |
| y | 1.42488 | 0.04950 | 1.47439 |
| z | -10.03198 | 9.57260 | -0.45938 |
| μ [Debye] | 5.92941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69540436 | Eh |
| Final Single Point Energy | -2044.72235108 | |
| CPCM Dielectric | -0.02733463 | Eh |
| Nuclear Repulsion | 2810.43776929 | Eh |
| Dispersion correction | -0.026946722 | Eh |
Report data
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