GENERAL INFO
| Title: | difenoconazole_RS_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209802 |
| 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 | 1.734290 |
| Cl2 | C27 | 1.731419 |
| O3 | C10 | 1.429219 |
| O3 | C9 | 1.399686 |
| O4 | C12 | 1.417981 |
| O4 | C9 | 1.395187 |
| O5 | C22 | 1.373585 |
| O5 | C19 | 1.364565 |
| N6 | C11 | 1.436925 |
| N6 | N7 | 1.335296 |
| N6 | C20 | 1.333943 |
| N7 | C21 | 1.307618 |
| N8 | C21 | 1.347139 |
| N8 | C20 | 1.309625 |
| C9 | C11 | 1.532726 |
| C9 | C13 | 1.527488 |
| C10 | C12 | 1.524108 |
| C10 | C14 | 1.513494 |
| C10 | H28 | 1.092345 |
| C11 | H30 | 1.088861 |
| C11 | H29 | 1.088654 |
| C12 | H32 | 1.095346 |
| C12 | H31 | 1.088915 |
| C13 | C15 | 1.393343 |
| C13 | C16 | 1.392465 |
| C14 | H35 | 1.091105 |
| C14 | H34 | 1.090930 |
| C14 | H33 | 1.090331 |
| C15 | C17 | 1.386129 |
| C16 | C18 | 1.383073 |
| C16 | H36 | 1.080904 |
| C17 | C19 | 1.387224 |
| C17 | H37 | 1.081702 |
| C18 | C19 | 1.385847 |
| C18 | H38 | 1.081709 |
| C20 | H39 | 1.078241 |
| C21 | H40 | 1.078585 |
| C22 | C23 | 1.388631 |
| C22 | C24 | 1.385635 |
| C23 | C25 | 1.385126 |
| C23 | H41 | 1.082460 |
| C24 | C26 | 1.386443 |
| C24 | H42 | 1.081939 |
| C25 | C27 | 1.386784 |
| C25 | H43 | 1.081200 |
| C26 | C27 | 1.385407 |
| C26 | H44 | 1.081182 |
Solvation input
| CPCM Dielectric | -0.03340115Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68915432 | Eh |
| Nuclear Repulsion | 2717.01474237 | Eh |
| Electronic Energy | -4761.70389669 | Eh |
| One Electron Energy | -8204.49953144 | Eh |
| Two Electron Energy | 3442.79563476 | Eh |
| Potential Energy | -4083.39314646 | Eh |
| Kinetic Energy | 2038.70399214 | Eh |
| Virial Ratio | 2.00293577 | |
| Dispersion correction | -0.025087653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.85381 | -32.48043 | -0.62662 |
| y | 6.49786 | -4.79229 | 1.70557 |
| z | 1.51217 | -2.11658 | -0.60441 |
| μ [Debye] | 4.86734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68915432 | Eh |
| Final Single Point Energy | -2044.71424198 | |
| CPCM Dielectric | -0.03340115 | Eh |
| Nuclear Repulsion | 2717.01474237 | Eh |
| Dispersion correction | -0.025087653 | Eh |
Report data
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