GENERAL INFO
| Title: | difenoconazole_RR_CONF107_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210121 |
| 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 | 1.733477 |
| Cl2 | C27 | 1.732290 |
| O3 | C10 | 1.431256 |
| O3 | C9 | 1.402588 |
| O4 | C12 | 1.414327 |
| O4 | C9 | 1.394490 |
| O5 | C22 | 1.372090 |
| O5 | C19 | 1.364779 |
| N6 | C11 | 1.439142 |
| N6 | N7 | 1.335552 |
| N6 | C20 | 1.333241 |
| N7 | C21 | 1.306407 |
| N8 | C21 | 1.345978 |
| N8 | C20 | 1.310919 |
| C9 | C11 | 1.529807 |
| C9 | C13 | 1.527925 |
| C10 | C12 | 1.524411 |
| C10 | C14 | 1.509348 |
| C10 | H28 | 1.094540 |
| C11 | H29 | 1.089400 |
| C11 | H30 | 1.086716 |
| C12 | H32 | 1.097197 |
| C12 | H31 | 1.088596 |
| C13 | C15 | 1.394544 |
| C13 | C16 | 1.391959 |
| C14 | H33 | 1.090815 |
| C14 | H34 | 1.090781 |
| C14 | H35 | 1.089818 |
| C15 | C17 | 1.384908 |
| C16 | C18 | 1.384547 |
| C16 | H36 | 1.080285 |
| C17 | C19 | 1.385903 |
| C17 | H37 | 1.081740 |
| C18 | C19 | 1.386609 |
| C18 | H38 | 1.081620 |
| C20 | H39 | 1.077758 |
| C21 | H40 | 1.078785 |
| C22 | C23 | 1.388522 |
| C22 | C24 | 1.386303 |
| C23 | C25 | 1.385595 |
| C23 | H41 | 1.082206 |
| C24 | C26 | 1.386103 |
| C24 | H42 | 1.081946 |
| C25 | C27 | 1.386258 |
| C25 | H43 | 1.081085 |
| C26 | C27 | 1.385376 |
| C26 | H44 | 1.081116 |
Solvation input
| CPCM Dielectric | -0.03550419Eh |
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 | -2044.68954312 | Eh |
| Nuclear Repulsion | 2696.01511445 | Eh |
| Electronic Energy | -4740.70465757 | Eh |
| One Electron Energy | -8162.41077653 | Eh |
| Two Electron Energy | 3421.70611896 | Eh |
| Potential Energy | -4083.40072282 | Eh |
| Kinetic Energy | 2038.71117970 | Eh |
| Virial Ratio | 2.00293242 | |
| Dispersion correction | -0.024199876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.72819 | -22.92856 | -1.20037 |
| y | -7.77503 | 5.97884 | -1.79619 |
| z | 10.65075 | -9.87406 | 0.77668 |
| μ [Debye] | 5.83532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68954312 | Eh |
| Final Single Point Energy | -2044.713743 | |
| CPCM Dielectric | -0.03550419 | Eh |
| Nuclear Repulsion | 2696.01511445 | Eh |
| Dispersion correction | -0.024199876 | Eh |
Report data
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