GENERAL INFO
| Title: | difenoconazole_RR_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210107 |
| 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 | 1.730556 |
| Cl2 | C27 | 1.732563 |
| O3 | C10 | 1.433539 |
| O3 | C9 | 1.403976 |
| O4 | C12 | 1.415842 |
| O4 | C9 | 1.392224 |
| O5 | C22 | 1.370935 |
| O5 | C19 | 1.369201 |
| N6 | C11 | 1.438743 |
| N6 | N7 | 1.335822 |
| N6 | C20 | 1.332549 |
| N7 | C21 | 1.306549 |
| N8 | C21 | 1.345581 |
| N8 | C20 | 1.309679 |
| C9 | C11 | 1.530634 |
| C9 | C13 | 1.530482 |
| C10 | C12 | 1.532355 |
| C10 | C14 | 1.510181 |
| C10 | H28 | 1.092849 |
| C11 | H29 | 1.089787 |
| C11 | H30 | 1.088304 |
| C12 | H32 | 1.096748 |
| C12 | H31 | 1.088362 |
| C13 | C16 | 1.394586 |
| C13 | C15 | 1.392083 |
| C14 | H35 | 1.091203 |
| C14 | H33 | 1.090695 |
| C14 | H34 | 1.089952 |
| C15 | C17 | 1.388314 |
| C16 | C18 | 1.382021 |
| C16 | H36 | 1.080617 |
| C17 | C19 | 1.381675 |
| C17 | H37 | 1.081537 |
| C18 | C19 | 1.386937 |
| C18 | H38 | 1.081808 |
| C20 | H39 | 1.077703 |
| C21 | H40 | 1.078549 |
| C22 | C23 | 1.388780 |
| C22 | C24 | 1.386782 |
| C23 | C25 | 1.385974 |
| C23 | H41 | 1.082315 |
| C24 | C26 | 1.385774 |
| C24 | H42 | 1.081963 |
| C25 | C27 | 1.385796 |
| C25 | H43 | 1.081169 |
| C26 | C27 | 1.385611 |
| C26 | H44 | 1.081177 |
Solvation input
| CPCM Dielectric | -0.03391169Eh |
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 | -2044.68611770 | Eh |
| Nuclear Repulsion | 2783.53728473 | Eh |
| Electronic Energy | -4828.22340243 | Eh |
| One Electron Energy | -8338.38296201 | Eh |
| Two Electron Energy | 3510.15955958 | Eh |
| Potential Energy | -4083.40829660 | Eh |
| Kinetic Energy | 2038.72217890 | Eh |
| Virial Ratio | 2.00292533 | |
| Dispersion correction | -0.025979493 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.40259 | -21.05799 | 1.34459 |
| y | -14.33416 | 11.88521 | -2.44895 |
| z | 5.10791 | -4.47025 | 0.63766 |
| μ [Debye] | 7.28389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6861177 | Eh |
| Final Single Point Energy | -2044.71209719 | |
| CPCM Dielectric | -0.03391169 | Eh |
| Nuclear Repulsion | 2783.53728473 | Eh |
| Dispersion correction | -0.025979493 | Eh |
Report data
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