GENERAL INFO
| Title: | difenoconazole_RS_CONF137_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209826 |
| 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 | 1.734025 |
| Cl2 | C27 | 1.731792 |
| O3 | C10 | 1.431520 |
| O3 | C9 | 1.401960 |
| O4 | C12 | 1.416307 |
| O4 | C9 | 1.393495 |
| O5 | C22 | 1.371105 |
| O5 | C19 | 1.362988 |
| N6 | C11 | 1.437530 |
| N6 | N7 | 1.335211 |
| N6 | C20 | 1.333457 |
| N7 | C21 | 1.307437 |
| N8 | C21 | 1.346646 |
| N8 | C20 | 1.310001 |
| C9 | C11 | 1.531139 |
| C9 | C13 | 1.528855 |
| C10 | C12 | 1.525346 |
| C10 | C14 | 1.513064 |
| C10 | H28 | 1.092330 |
| C11 | H29 | 1.089249 |
| C11 | H30 | 1.087289 |
| C12 | H32 | 1.095522 |
| C12 | H31 | 1.089219 |
| C13 | C15 | 1.393715 |
| C13 | C16 | 1.392531 |
| C14 | H35 | 1.091444 |
| C14 | H34 | 1.090519 |
| C14 | H33 | 1.090254 |
| C15 | C17 | 1.387326 |
| C16 | C18 | 1.381989 |
| C16 | H36 | 1.080156 |
| C17 | C19 | 1.387012 |
| C17 | H37 | 1.081841 |
| C18 | C19 | 1.386133 |
| C18 | H38 | 1.081757 |
| C20 | H39 | 1.077965 |
| C21 | H40 | 1.078703 |
| C22 | C24 | 1.388372 |
| C22 | C23 | 1.386744 |
| C23 | C25 | 1.385549 |
| C23 | H41 | 1.082013 |
| C24 | C26 | 1.386014 |
| C24 | H42 | 1.082211 |
| C25 | C27 | 1.385606 |
| C25 | H43 | 1.081197 |
| C26 | C27 | 1.386149 |
| C26 | H44 | 1.081133 |
Solvation input
| CPCM Dielectric | -0.03575885Eh |
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 | -2044.68971376 | Eh |
| Nuclear Repulsion | 2705.23471270 | Eh |
| Electronic Energy | -4749.92442646 | Eh |
| One Electron Energy | -8181.04507839 | Eh |
| Two Electron Energy | 3431.12065193 | Eh |
| Potential Energy | -4083.39470137 | Eh |
| Kinetic Energy | 2038.70498761 | Eh |
| Virial Ratio | 2.00293555 | |
| Dispersion correction | -0.024824292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.24851 | -31.99464 | -0.74613 |
| y | 0.53678 | 0.53925 | 1.07603 |
| z | -10.58469 | 8.76672 | -1.81797 |
| μ [Debye] | 5.69474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68971376 | Eh |
| Final Single Point Energy | -2044.71453805 | |
| CPCM Dielectric | -0.03575885 | Eh |
| Nuclear Repulsion | 2705.2347127 | Eh |
| Dispersion correction | -0.024824292 | Eh |
Report data
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