GENERAL INFO
| Title: | difenoconazole_RS_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209848 |
| 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 | 1.734594 |
| Cl2 | C27 | 1.732052 |
| O3 | C10 | 1.426878 |
| O3 | C9 | 1.394458 |
| O4 | C12 | 1.415911 |
| O4 | C9 | 1.392201 |
| O5 | C22 | 1.367437 |
| O5 | C19 | 1.359455 |
| N6 | C11 | 1.437529 |
| N6 | C20 | 1.335489 |
| N6 | N7 | 1.334529 |
| N7 | C21 | 1.307518 |
| N8 | C21 | 1.348461 |
| N8 | C20 | 1.310730 |
| C9 | C11 | 1.530895 |
| C9 | C13 | 1.528477 |
| C10 | C12 | 1.532502 |
| C10 | C14 | 1.511799 |
| C10 | H28 | 1.093845 |
| C11 | H30 | 1.088872 |
| C11 | H29 | 1.088656 |
| C12 | H32 | 1.094996 |
| C12 | H31 | 1.090291 |
| C13 | C15 | 1.393309 |
| C13 | C16 | 1.392780 |
| C14 | H33 | 1.091455 |
| C14 | H35 | 1.090930 |
| C14 | H34 | 1.090707 |
| C15 | C17 | 1.386949 |
| C16 | C18 | 1.382232 |
| C16 | H36 | 1.081295 |
| C17 | C19 | 1.387425 |
| C17 | H37 | 1.081958 |
| C18 | C19 | 1.386541 |
| C18 | H38 | 1.082071 |
| C20 | H39 | 1.078371 |
| C21 | H40 | 1.079136 |
| C22 | C24 | 1.388920 |
| C22 | C23 | 1.386519 |
| C23 | C25 | 1.385871 |
| C23 | H41 | 1.082307 |
| C24 | C26 | 1.385597 |
| C24 | H42 | 1.082462 |
| C25 | C27 | 1.385469 |
| C25 | H43 | 1.081421 |
| C26 | C27 | 1.386293 |
| C26 | H44 | 1.081413 |
Solvation input
| CPCM Dielectric | -0.02905592Eh |
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 | -2044.69863417 | Eh |
| Nuclear Repulsion | 2708.40252390 | Eh |
| Electronic Energy | -4753.10115807 | Eh |
| One Electron Energy | -8187.10388146 | Eh |
| Two Electron Energy | 3434.00272339 | Eh |
| Potential Energy | -4083.40011531 | Eh |
| Kinetic Energy | 2038.70148115 | Eh |
| Virial Ratio | 2.00294165 | |
| Dispersion correction | -0.024606953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.44668 | -30.46759 | -1.02091 |
| y | 5.85031 | -4.41197 | 1.43834 |
| z | 0.72771 | -1.19309 | -0.46538 |
| μ [Debye] | 4.63672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69863417 | Eh |
| Final Single Point Energy | -2044.72324112 | |
| CPCM Dielectric | -0.02905592 | Eh |
| Nuclear Repulsion | 2708.4025239 | Eh |
| Dispersion correction | -0.024606953 | Eh |
Report data
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