GENERAL INFO
| Title: | difenoconazole_RR_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210176 |
| 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 | 1.730042 |
| Cl2 | C27 | 1.732674 |
| O3 | C10 | 1.428746 |
| O3 | C9 | 1.392220 |
| O4 | C12 | 1.415987 |
| O4 | C9 | 1.398380 |
| O5 | C22 | 1.365652 |
| O5 | C19 | 1.363985 |
| N6 | C11 | 1.437509 |
| N6 | C20 | 1.334959 |
| N6 | N7 | 1.334833 |
| N7 | C21 | 1.307049 |
| N8 | C21 | 1.347559 |
| N8 | C20 | 1.309231 |
| C9 | C11 | 1.532547 |
| C9 | C13 | 1.530283 |
| C10 | C12 | 1.534495 |
| C10 | C14 | 1.511681 |
| C10 | H28 | 1.093524 |
| C11 | H30 | 1.089990 |
| C11 | H29 | 1.088948 |
| C12 | H32 | 1.096527 |
| C12 | H31 | 1.089371 |
| C13 | C16 | 1.394492 |
| C13 | C15 | 1.392851 |
| C14 | H33 | 1.091297 |
| C14 | H34 | 1.090968 |
| C14 | H35 | 1.089671 |
| C15 | C17 | 1.387847 |
| C16 | C18 | 1.382119 |
| C16 | H36 | 1.081459 |
| C17 | C19 | 1.382865 |
| C17 | H37 | 1.082139 |
| C18 | C19 | 1.387175 |
| C18 | H38 | 1.082138 |
| C20 | H39 | 1.078012 |
| C21 | H40 | 1.078724 |
| C22 | C24 | 1.389092 |
| C22 | C23 | 1.387468 |
| C23 | C25 | 1.385377 |
| C23 | H41 | 1.082333 |
| C24 | C26 | 1.385904 |
| C24 | H42 | 1.082401 |
| C25 | C27 | 1.385746 |
| C25 | H43 | 1.081484 |
| C26 | C27 | 1.385712 |
| C26 | H44 | 1.081298 |
Solvation input
| CPCM Dielectric | -0.02896333Eh |
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 | -2044.69486016 | Eh |
| Nuclear Repulsion | 2785.49618383 | Eh |
| Electronic Energy | -4830.19104399 | Eh |
| One Electron Energy | -8342.25982433 | Eh |
| Two Electron Energy | 3512.06878034 | Eh |
| Potential Energy | -4083.41091798 | Eh |
| Kinetic Energy | 2038.71605782 | Eh |
| Virial Ratio | 2.00293263 | |
| Dispersion correction | -0.026106262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.18276 | -22.84650 | 1.33626 |
| y | -9.45314 | 7.81438 | -1.63876 |
| z | -5.91263 | 4.13813 | -1.77451 |
| μ [Debye] | 7.01647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69486016 | Eh |
| Final Single Point Energy | -2044.72096642 | |
| CPCM Dielectric | -0.02896333 | Eh |
| Nuclear Repulsion | 2785.49618383 | Eh |
| Dispersion correction | -0.026106262 | Eh |
Report data
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