GENERAL INFO
| Title: | difenoconazole_RR_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465364 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734761 |
| Cl2 | C27 | 1.731537 |
| O3 | C9 | 1.399045 |
| O3 | C10 | 1.435286 |
| O4 | C9 | 1.389999 |
| O4 | C12 | 1.416443 |
| O5 | C19 | 1.355576 |
| O5 | C22 | 1.369821 |
| N6 | N7 | 1.343174 |
| N6 | C11 | 1.448117 |
| N6 | C20 | 1.313810 |
| N7 | C21 | 1.293228 |
| N8 | C20 | 1.325016 |
| N8 | C21 | 1.355995 |
| N8 | H45 | 1.014202 |
| C9 | C11 | 1.537116 |
| C9 | C13 | 1.526562 |
| C10 | C12 | 1.524404 |
| C10 | H28 | 1.094477 |
| C10 | C14 | 1.508705 |
| C11 | H29 | 1.087451 |
| C11 | H30 | 1.089484 |
| C12 | H32 | 1.096691 |
| C12 | H31 | 1.089022 |
| C13 | C15 | 1.392834 |
| C13 | C16 | 1.393317 |
| C14 | H34 | 1.090921 |
| C14 | H35 | 1.090267 |
| C14 | H33 | 1.091145 |
| C15 | C17 | 1.387046 |
| C16 | C18 | 1.380855 |
| C16 | H36 | 1.080678 |
| C17 | H37 | 1.081741 |
| C17 | C19 | 1.387706 |
| C18 | C19 | 1.388174 |
| C18 | H38 | 1.082294 |
| C20 | H39 | 1.077518 |
| C21 | H40 | 1.077008 |
| C22 | C24 | 1.388181 |
| C22 | C23 | 1.385479 |
| C23 | H41 | 1.082382 |
| C23 | C25 | 1.386062 |
| C24 | H42 | 1.082813 |
| C24 | C26 | 1.385470 |
| C25 | C27 | 1.385170 |
| C25 | H43 | 1.081578 |
| C26 | C27 | 1.386772 |
| C26 | H44 | 1.081612 |
Solvation input
| CPCM Dielectric | -0.10649024Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.14885875 | Eh |
| Nuclear Repulsion | 2777.23345643 | Eh |
| Electronic Energy | -4822.38231518 | Eh |
| One Electron Energy | -8302.51977804 | Eh |
| Two Electron Energy | 3480.13746286 | Eh |
| Potential Energy | -4084.18679511 | Eh |
| Kinetic Energy | 2039.03793636 | Eh |
| Virial Ratio | 2.00299696 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.76097 | 22.33293 | -8.42804 |
| y | -15.32126 | 16.91523 | 1.59398 |
| z | -14.86516 | 10.66626 | -4.19890 |
| μ [Debye] | 24.27428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14885875 | Eh |
| Dispersion correction | -0.02547927 | Eh |
| Final Single Point Energy | -2045.17433801 | Eh |
| CPCM Dielectric | -0.10649024 | Eh |
| Nuclear Repulsion | 2777.23345643 | Eh |
Report data
This HTML file
