GENERAL INFO
| Title: | difenoconazole_RR_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210140 |
| 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 | 1.733815 |
| Cl2 | C27 | 1.731730 |
| O3 | C10 | 1.427924 |
| O3 | C9 | 1.400792 |
| O4 | C12 | 1.414066 |
| O4 | C9 | 1.393701 |
| O5 | C22 | 1.367449 |
| O5 | C19 | 1.359459 |
| N6 | C11 | 1.437635 |
| N6 | C20 | 1.335854 |
| N6 | N7 | 1.334282 |
| N7 | C21 | 1.307220 |
| N8 | C21 | 1.348610 |
| N8 | C20 | 1.310448 |
| C9 | C11 | 1.532950 |
| C9 | C13 | 1.527584 |
| C10 | C12 | 1.521548 |
| C10 | C14 | 1.509194 |
| C10 | H28 | 1.095826 |
| C11 | H30 | 1.088884 |
| C11 | H29 | 1.088277 |
| C12 | H32 | 1.097533 |
| C12 | H31 | 1.089032 |
| C13 | C15 | 1.393430 |
| C13 | C16 | 1.392716 |
| C14 | H33 | 1.091250 |
| C14 | H34 | 1.091043 |
| C14 | H35 | 1.090062 |
| C15 | C17 | 1.387004 |
| C16 | C18 | 1.382206 |
| C16 | H36 | 1.081100 |
| C17 | C19 | 1.387371 |
| C17 | H37 | 1.081952 |
| C18 | C19 | 1.386477 |
| C18 | H38 | 1.082140 |
| C20 | H39 | 1.078498 |
| C21 | H40 | 1.079099 |
| C22 | C23 | 1.388877 |
| C22 | C24 | 1.386851 |
| C23 | C25 | 1.385669 |
| C23 | H41 | 1.082517 |
| C24 | C26 | 1.385616 |
| C24 | H42 | 1.082407 |
| C25 | C27 | 1.386292 |
| C25 | H43 | 1.081455 |
| C26 | C27 | 1.385688 |
| C26 | H44 | 1.081508 |
Solvation input
| CPCM Dielectric | -0.02886397Eh |
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 | -2044.69919193 | Eh |
| Nuclear Repulsion | 2709.18531542 | Eh |
| Electronic Energy | -4753.88450736 | Eh |
| One Electron Energy | -8188.65031180 | Eh |
| Two Electron Energy | 3434.76580445 | Eh |
| Potential Energy | -4083.39741318 | Eh |
| Kinetic Energy | 2038.69822125 | Eh |
| Virial Ratio | 2.00294353 | |
| Dispersion correction | -0.024202440 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.94452 | -26.85459 | -0.91007 |
| y | -4.22538 | 2.98353 | -1.24185 |
| z | -7.54410 | 6.68003 | -0.86406 |
| μ [Debye] | 4.48757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69919193 | Eh |
| Final Single Point Energy | -2044.72339437 | |
| CPCM Dielectric | -0.02886397 | Eh |
| Nuclear Repulsion | 2709.18531542 | Eh |
| Dispersion correction | -0.024202440 | Eh |
Report data
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