GENERAL INFO
| Title: | difenoconazole_RR_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466373 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733760 |
| Cl2 | C27 | 1.732009 |
| O3 | C10 | 1.430412 |
| O3 | C9 | 1.394578 |
| O4 | C12 | 1.418286 |
| O4 | C9 | 1.397453 |
| O5 | C22 | 1.369404 |
| O5 | C19 | 1.356714 |
| N6 | C20 | 1.314245 |
| N6 | N7 | 1.343265 |
| N6 | C11 | 1.448733 |
| N7 | C21 | 1.292799 |
| N8 | H45 | 1.014058 |
| N8 | C20 | 1.325335 |
| N8 | C21 | 1.355900 |
| C9 | C11 | 1.543466 |
| C9 | C13 | 1.523533 |
| C10 | C12 | 1.514437 |
| C10 | H28 | 1.096752 |
| C10 | C14 | 1.506678 |
| C11 | H30 | 1.089044 |
| C11 | H29 | 1.088168 |
| C12 | H32 | 1.096480 |
| C12 | H31 | 1.089375 |
| C13 | C15 | 1.395640 |
| C13 | C16 | 1.392644 |
| C14 | H33 | 1.090046 |
| C14 | H34 | 1.090527 |
| C14 | H35 | 1.090838 |
| C15 | C17 | 1.384006 |
| C16 | H36 | 1.080856 |
| C16 | C18 | 1.384901 |
| C17 | C19 | 1.387645 |
| C17 | H37 | 1.082360 |
| C18 | H38 | 1.081909 |
| C18 | C19 | 1.387450 |
| C20 | H39 | 1.078329 |
| C21 | H40 | 1.077155 |
| C22 | C23 | 1.385968 |
| C22 | C24 | 1.388312 |
| C23 | C25 | 1.386128 |
| C23 | H41 | 1.082565 |
| C24 | H42 | 1.082770 |
| C24 | C26 | 1.385627 |
| C25 | H43 | 1.081618 |
| C25 | C27 | 1.385466 |
| C26 | H44 | 1.081612 |
| C26 | C27 | 1.386639 |
Solvation input
| CPCM Dielectric | -0.10662382Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.14862917 | Eh |
| Nuclear Repulsion | 2761.70397878 | Eh |
| Electronic Energy | -4806.85260795 | Eh |
| One Electron Energy | -8270.10651657 | Eh |
| Two Electron Energy | 3463.25390862 | Eh |
| Potential Energy | -4084.17642443 | Eh |
| Kinetic Energy | 2039.02779526 | Eh |
| Virial Ratio | 2.00300184 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.44939 | 17.42595 | -5.02344 |
| y | -11.05999 | 14.19812 | 3.13813 |
| z | -10.94892 | 7.86386 | -3.08506 |
| μ [Debye] | 16.97504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14862917 | Eh |
| Dispersion correction | -0.0251151 | Eh |
| Final Single Point Energy | -2045.17374427 | Eh |
| CPCM Dielectric | -0.10662382 | Eh |
| Nuclear Repulsion | 2761.70397878 | Eh |
Report data
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