GENERAL INFO
| Title: | difenoconazole_RS_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209917 |
| 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 | 1.733168 |
| Cl2 | C27 | 1.732071 |
| O3 | C10 | 1.430443 |
| O3 | C9 | 1.398582 |
| O4 | C12 | 1.413812 |
| O4 | C9 | 1.390118 |
| O5 | C22 | 1.367245 |
| O5 | C19 | 1.360500 |
| N6 | C11 | 1.437434 |
| N6 | C20 | 1.335336 |
| N6 | N7 | 1.334439 |
| N7 | C21 | 1.307182 |
| N8 | C21 | 1.348146 |
| N8 | C20 | 1.310627 |
| C9 | C11 | 1.530609 |
| C9 | C13 | 1.529134 |
| C10 | C12 | 1.531735 |
| C10 | C14 | 1.511982 |
| C10 | H28 | 1.093610 |
| C11 | H29 | 1.089500 |
| C11 | H30 | 1.087277 |
| C12 | H32 | 1.095444 |
| C12 | H31 | 1.090028 |
| C13 | C15 | 1.394643 |
| C13 | C16 | 1.391941 |
| C14 | H34 | 1.090922 |
| C14 | H35 | 1.090365 |
| C14 | H33 | 1.090362 |
| C15 | C17 | 1.384852 |
| C16 | C18 | 1.384500 |
| C16 | H36 | 1.080847 |
| C17 | C19 | 1.386448 |
| C17 | H37 | 1.082093 |
| C18 | C19 | 1.386903 |
| C18 | H38 | 1.081955 |
| C20 | H39 | 1.078149 |
| C21 | H40 | 1.079171 |
| C22 | C24 | 1.388706 |
| C22 | C23 | 1.386604 |
| C23 | C25 | 1.385835 |
| C23 | H41 | 1.082290 |
| C24 | C26 | 1.385480 |
| C24 | H42 | 1.082395 |
| C25 | C27 | 1.385525 |
| C25 | H43 | 1.081378 |
| C26 | C27 | 1.385979 |
| C26 | H44 | 1.081296 |
Solvation input
| CPCM Dielectric | -0.03089217Eh |
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 | -2044.69926454 | Eh |
| Nuclear Repulsion | 2694.55274961 | Eh |
| Electronic Energy | -4739.25201414 | Eh |
| One Electron Energy | -8159.51217968 | Eh |
| Two Electron Energy | 3420.26016553 | Eh |
| Potential Energy | -4083.40700602 | Eh |
| Kinetic Energy | 2038.70774148 | Eh |
| Virial Ratio | 2.00293888 | |
| Dispersion correction | -0.024500478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.64751 | -26.83250 | -1.18499 |
| y | -2.20172 | 3.16584 | 0.96411 |
| z | -11.02753 | 9.48244 | -1.54509 |
| μ [Debye] | 5.52279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69926454 | Eh |
| Final Single Point Energy | -2044.72376502 | |
| CPCM Dielectric | -0.03089217 | Eh |
| Nuclear Repulsion | 2694.55274961 | Eh |
| Dispersion correction | -0.024500478 | Eh |
Report data
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