GENERAL INFO
| Title: | difenoconazole_RR_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210164 |
| 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 | 1.734752 |
| Cl2 | C27 | 1.731978 |
| O3 | C10 | 1.423560 |
| O3 | C9 | 1.393712 |
| O4 | C12 | 1.418020 |
| O4 | C9 | 1.401505 |
| O5 | C22 | 1.368014 |
| O5 | C19 | 1.359499 |
| N6 | C11 | 1.438267 |
| N6 | C20 | 1.335540 |
| N6 | N7 | 1.335177 |
| N7 | C21 | 1.308159 |
| N8 | C21 | 1.348327 |
| N8 | C20 | 1.310618 |
| C9 | C11 | 1.535772 |
| C9 | C13 | 1.525964 |
| C10 | C12 | 1.521158 |
| C10 | C14 | 1.515923 |
| C10 | H28 | 1.091356 |
| C11 | H30 | 1.089119 |
| C11 | H29 | 1.089073 |
| C12 | H31 | 1.094292 |
| C12 | H32 | 1.091257 |
| C13 | C16 | 1.393093 |
| C13 | C15 | 1.392821 |
| C14 | H33 | 1.091134 |
| C14 | H35 | 1.090861 |
| C14 | H34 | 1.090428 |
| C15 | C17 | 1.387186 |
| C16 | C18 | 1.382128 |
| C16 | H36 | 1.080584 |
| C17 | C19 | 1.386974 |
| C17 | H37 | 1.081820 |
| C18 | C19 | 1.386861 |
| C18 | H38 | 1.082141 |
| C20 | H39 | 1.078562 |
| C21 | H40 | 1.079138 |
| C22 | C24 | 1.388739 |
| C22 | C23 | 1.385913 |
| C23 | C25 | 1.386142 |
| C23 | H41 | 1.082072 |
| C24 | C26 | 1.385451 |
| C24 | H42 | 1.082362 |
| C25 | C27 | 1.385184 |
| C25 | H43 | 1.081198 |
| C26 | C27 | 1.386261 |
| C26 | H44 | 1.081288 |
Solvation input
| CPCM Dielectric | -0.02833767Eh |
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 | -2044.69785894 | Eh |
| Nuclear Repulsion | 2721.44124491 | Eh |
| Electronic Energy | -4766.13910385 | Eh |
| One Electron Energy | -8213.25432291 | Eh |
| Two Electron Energy | 3447.11521906 | Eh |
| Potential Energy | -4083.40061206 | Eh |
| Kinetic Energy | 2038.70275312 | Eh |
| Virial Ratio | 2.00294065 | |
| Dispersion correction | -0.025081894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.85750 | -26.59181 | -0.73431 |
| y | -4.38959 | 3.12106 | -1.26853 |
| z | -6.99148 | 6.49313 | -0.49835 |
| μ [Debye] | 3.93506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69785894 | Eh |
| Final Single Point Energy | -2044.72294084 | |
| CPCM Dielectric | -0.02833767 | Eh |
| Nuclear Repulsion | 2721.44124491 | Eh |
| Dispersion correction | -0.025081894 | Eh |
Report data
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