GENERAL INFO
| Title: | difenoconazole_RR_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210184 |
| 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 | 1.735022 |
| Cl2 | C27 | 1.732405 |
| O3 | C10 | 1.430584 |
| O3 | C9 | 1.397761 |
| O4 | C12 | 1.413135 |
| O4 | C9 | 1.392839 |
| O5 | C22 | 1.368535 |
| O5 | C19 | 1.364223 |
| N6 | C11 | 1.438424 |
| N6 | C20 | 1.336617 |
| N6 | N7 | 1.334719 |
| N7 | C21 | 1.308983 |
| N8 | C21 | 1.348692 |
| N8 | C20 | 1.310228 |
| C9 | C11 | 1.539812 |
| C9 | C13 | 1.528678 |
| C10 | C12 | 1.532022 |
| C10 | C14 | 1.512155 |
| C10 | H28 | 1.093758 |
| C11 | H30 | 1.089601 |
| C11 | H29 | 1.088510 |
| C12 | H32 | 1.097017 |
| C12 | H31 | 1.089418 |
| C13 | C16 | 1.393146 |
| C13 | C15 | 1.392991 |
| C14 | H33 | 1.091529 |
| C14 | H34 | 1.091114 |
| C14 | H35 | 1.090420 |
| C15 | C17 | 1.386770 |
| C16 | C18 | 1.381437 |
| C16 | H36 | 1.080013 |
| C17 | C19 | 1.383952 |
| C17 | H37 | 1.082057 |
| C18 | C19 | 1.386052 |
| C18 | H38 | 1.082261 |
| C20 | H39 | 1.079263 |
| C21 | H40 | 1.079063 |
| C22 | C23 | 1.389943 |
| C22 | C24 | 1.386910 |
| C23 | C25 | 1.385645 |
| C23 | H41 | 1.083416 |
| C24 | C26 | 1.385701 |
| C24 | H42 | 1.082374 |
| C25 | C27 | 1.386007 |
| C25 | H43 | 1.081528 |
| C26 | C27 | 1.385681 |
| C26 | H44 | 1.081491 |
Solvation input
| CPCM Dielectric | -0.02708396Eh |
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 | -2044.69454585 | Eh |
| Nuclear Repulsion | 2825.97782049 | Eh |
| Electronic Energy | -4870.67236635 | Eh |
| One Electron Energy | -8422.94040960 | Eh |
| Two Electron Energy | 3552.26804325 | Eh |
| Potential Energy | -4083.39098720 | Eh |
| Kinetic Energy | 2038.69644134 | Eh |
| Virial Ratio | 2.00294213 | |
| Dispersion correction | -0.027532153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.25531 | -19.69541 | 1.55990 |
| y | -12.25223 | 10.70427 | -1.54795 |
| z | 9.64997 | -9.95004 | -0.30007 |
| μ [Debye] | 5.63769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69454585 | Eh |
| Final Single Point Energy | -2044.72207801 | |
| CPCM Dielectric | -0.02708396 | Eh |
| Nuclear Repulsion | 2825.97782049 | Eh |
| Dispersion correction | -0.027532153 | Eh |
Report data
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