GENERAL INFO
| Title: | difenoconazole_RR_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210116 |
| 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 | 1.732889 |
| Cl2 | C27 | 1.731673 |
| O3 | C10 | 1.425887 |
| O3 | C9 | 1.399913 |
| O4 | C12 | 1.417131 |
| O4 | C9 | 1.401294 |
| O5 | C22 | 1.374983 |
| O5 | C19 | 1.363135 |
| N6 | C11 | 1.438488 |
| N6 | N7 | 1.336534 |
| N6 | C20 | 1.334062 |
| N7 | C21 | 1.306837 |
| N8 | C21 | 1.347111 |
| N8 | C20 | 1.310225 |
| C9 | C11 | 1.534830 |
| C9 | C13 | 1.524022 |
| C10 | C12 | 1.516182 |
| C10 | C14 | 1.507734 |
| C10 | H28 | 1.097562 |
| C11 | H30 | 1.089725 |
| C11 | H29 | 1.087021 |
| C12 | H32 | 1.096598 |
| C12 | H31 | 1.088827 |
| C13 | C15 | 1.394755 |
| C13 | C16 | 1.390651 |
| C14 | H35 | 1.090527 |
| C14 | H34 | 1.090324 |
| C14 | H33 | 1.089745 |
| C15 | C17 | 1.383855 |
| C16 | C18 | 1.385355 |
| C16 | H36 | 1.080563 |
| C17 | C19 | 1.387694 |
| C17 | H37 | 1.081825 |
| C18 | C19 | 1.386485 |
| C18 | H38 | 1.081322 |
| C20 | H39 | 1.077871 |
| C21 | H40 | 1.078680 |
| C22 | C24 | 1.387866 |
| C22 | C23 | 1.384783 |
| C23 | C25 | 1.386967 |
| C23 | H41 | 1.081901 |
| C24 | C26 | 1.385048 |
| C24 | H42 | 1.082386 |
| C25 | C27 | 1.385162 |
| C25 | H43 | 1.081089 |
| C26 | C27 | 1.386963 |
| C26 | H44 | 1.081066 |
Solvation input
| CPCM Dielectric | -0.03410113Eh |
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 | -2044.68931530 | Eh |
| Nuclear Repulsion | 2696.37731885 | Eh |
| Electronic Energy | -4741.06663415 | Eh |
| One Electron Energy | -8163.38656297 | Eh |
| Two Electron Energy | 3422.31992882 | Eh |
| Potential Energy | -4083.39555854 | Eh |
| Kinetic Energy | 2038.70624324 | Eh |
| Virial Ratio | 2.00293474 | |
| Dispersion correction | -0.024176654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.54044 | -23.93012 | -1.38968 |
| y | 2.38330 | -2.61319 | -0.22989 |
| z | -7.99890 | 6.65436 | -1.34454 |
| μ [Debye] | 4.94956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6893153 | Eh |
| Final Single Point Energy | -2044.71349196 | |
| CPCM Dielectric | -0.03410113 | Eh |
| Nuclear Repulsion | 2696.37731885 | Eh |
| Dispersion correction | -0.024176654 | Eh |
Report data
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