GENERAL INFO
| Title: | difenoconazole_RS_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209901 |
| 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 | 1.732098 |
| Cl2 | C27 | 1.732395 |
| O3 | C10 | 1.430756 |
| O3 | C9 | 1.399689 |
| O4 | C12 | 1.414786 |
| O4 | C9 | 1.387992 |
| O5 | C22 | 1.367068 |
| O5 | C19 | 1.362498 |
| N6 | C11 | 1.438564 |
| N6 | C20 | 1.335825 |
| N6 | N7 | 1.335034 |
| N7 | C21 | 1.307466 |
| N8 | C21 | 1.348074 |
| N8 | C20 | 1.309778 |
| C9 | C11 | 1.531370 |
| C9 | C13 | 1.529943 |
| C10 | C12 | 1.536238 |
| C10 | C14 | 1.510953 |
| C10 | H28 | 1.093844 |
| C11 | H29 | 1.090465 |
| C11 | H30 | 1.089113 |
| C12 | H32 | 1.095106 |
| C12 | H31 | 1.090199 |
| C13 | C16 | 1.393750 |
| C13 | C15 | 1.393077 |
| C14 | H33 | 1.091650 |
| C14 | H34 | 1.090755 |
| C14 | H35 | 1.090639 |
| C15 | C17 | 1.386886 |
| C16 | C18 | 1.382148 |
| C16 | H36 | 1.081500 |
| C17 | C19 | 1.385230 |
| C17 | H37 | 1.081904 |
| C18 | C19 | 1.385431 |
| C18 | H38 | 1.082049 |
| C20 | H39 | 1.078710 |
| C21 | H40 | 1.079098 |
| C22 | C24 | 1.389637 |
| C22 | C23 | 1.386716 |
| C23 | C25 | 1.385927 |
| C23 | H41 | 1.082381 |
| C24 | C26 | 1.385453 |
| C24 | H42 | 1.082667 |
| C25 | C27 | 1.385547 |
| C25 | H43 | 1.081432 |
| C26 | C27 | 1.386243 |
| C26 | H44 | 1.081489 |
Solvation input
| CPCM Dielectric | -0.02878759Eh |
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 | -2044.69511563 | Eh |
| Nuclear Repulsion | 2798.32946599 | Eh |
| Electronic Energy | -4843.02458163 | Eh |
| One Electron Energy | -8367.99387178 | Eh |
| Two Electron Energy | 3524.96929015 | Eh |
| Potential Energy | -4083.40371088 | Eh |
| Kinetic Energy | 2038.70859524 | Eh |
| Virial Ratio | 2.00293643 | |
| Dispersion correction | -0.025834161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.92717 | -30.85357 | 2.07360 |
| y | 6.89356 | -5.28469 | 1.60887 |
| z | -10.22566 | 9.05803 | -1.16763 |
| μ [Debye] | 7.30148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69511563 | Eh |
| Final Single Point Energy | -2044.7209498 | |
| CPCM Dielectric | -0.02878759 | Eh |
| Nuclear Repulsion | 2798.32946599 | Eh |
| Dispersion correction | -0.025834161 | Eh |
Report data
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