GENERAL INFO
| Title: | difenoconazole_RR_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210136 |
| 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 | 1.734237 |
| Cl2 | C27 | 1.732006 |
| O3 | C10 | 1.427610 |
| O3 | C9 | 1.399496 |
| O4 | C12 | 1.413323 |
| O4 | C9 | 1.394512 |
| O5 | C22 | 1.368502 |
| O5 | C19 | 1.360843 |
| N6 | C11 | 1.438016 |
| N6 | C20 | 1.335592 |
| N6 | N7 | 1.335099 |
| N7 | C21 | 1.307725 |
| N8 | C21 | 1.348633 |
| N8 | C20 | 1.310152 |
| C9 | C11 | 1.533861 |
| C9 | C13 | 1.526519 |
| C10 | C12 | 1.520360 |
| C10 | C14 | 1.508572 |
| C10 | H28 | 1.095859 |
| C11 | H29 | 1.088807 |
| C11 | H30 | 1.088564 |
| C12 | H32 | 1.097689 |
| C12 | H31 | 1.089204 |
| C13 | C15 | 1.394806 |
| C13 | C16 | 1.391982 |
| C14 | H35 | 1.091065 |
| C14 | H33 | 1.091052 |
| C14 | H34 | 1.090155 |
| C15 | C17 | 1.385346 |
| C16 | C18 | 1.383900 |
| C16 | H36 | 1.080532 |
| C17 | C19 | 1.386191 |
| C17 | H37 | 1.082087 |
| C18 | C19 | 1.387167 |
| C18 | H38 | 1.081863 |
| C20 | H39 | 1.078475 |
| C21 | H40 | 1.079082 |
| C22 | C24 | 1.388827 |
| C22 | C23 | 1.385943 |
| C23 | C25 | 1.386391 |
| C23 | H41 | 1.082233 |
| C24 | C26 | 1.385020 |
| C24 | H42 | 1.082500 |
| C25 | C27 | 1.385268 |
| C25 | H43 | 1.081328 |
| C26 | C27 | 1.386558 |
| C26 | H44 | 1.081341 |
Solvation input
| CPCM Dielectric | -0.02867361Eh |
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 | -2044.69953584 | Eh |
| Nuclear Repulsion | 2695.63336662 | Eh |
| Electronic Energy | -4740.33290247 | Eh |
| One Electron Energy | -8161.61849963 | Eh |
| Two Electron Energy | 3421.28559716 | Eh |
| Potential Energy | -4083.40653986 | Eh |
| Kinetic Energy | 2038.70700401 | Eh |
| Virial Ratio | 2.00293938 | |
| Dispersion correction | -0.024230148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.88958 | -23.64972 | -0.76014 |
| y | -7.33124 | 5.85143 | -1.47981 |
| z | 9.59680 | -9.95695 | -0.36015 |
| μ [Debye] | 4.32655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69953584 | Eh |
| Final Single Point Energy | -2044.72376599 | |
| CPCM Dielectric | -0.02867361 | Eh |
| Nuclear Repulsion | 2695.63336662 | Eh |
| Dispersion correction | -0.024230148 | Eh |
Report data
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