GENERAL INFO
| Title: | difenoconazole_RR_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466315 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734110 |
| Cl2 | C27 | 1.731742 |
| O3 | C9 | 1.396621 |
| O3 | C10 | 1.431693 |
| O4 | C12 | 1.423851 |
| O4 | C9 | 1.401057 |
| O5 | C19 | 1.359833 |
| O5 | C22 | 1.376746 |
| N6 | N7 | 1.337479 |
| N6 | C11 | 1.449372 |
| N6 | C20 | 1.324583 |
| N7 | H45 | 1.016298 |
| N7 | C21 | 1.318340 |
| N8 | C20 | 1.322723 |
| N8 | C21 | 1.323688 |
| C9 | C11 | 1.542989 |
| C9 | C13 | 1.523761 |
| C10 | C12 | 1.516320 |
| C10 | H28 | 1.090410 |
| C10 | C14 | 1.515239 |
| C11 | H29 | 1.089972 |
| C11 | H30 | 1.087433 |
| C12 | H31 | 1.093614 |
| C12 | H32 | 1.089538 |
| C13 | C16 | 1.391554 |
| C13 | C15 | 1.395243 |
| C14 | H33 | 1.090293 |
| C14 | H35 | 1.090080 |
| C14 | H34 | 1.090925 |
| C15 | C17 | 1.382888 |
| C16 | H36 | 1.080122 |
| C16 | C18 | 1.384864 |
| C17 | C19 | 1.388256 |
| C17 | H37 | 1.082009 |
| C18 | H38 | 1.081224 |
| C18 | C19 | 1.386753 |
| C20 | H39 | 1.078698 |
| C21 | H40 | 1.077692 |
| C22 | C24 | 1.386999 |
| C22 | C23 | 1.383981 |
| C23 | H41 | 1.082023 |
| C23 | C25 | 1.386818 |
| C24 | H42 | 1.082617 |
| C24 | C26 | 1.385239 |
| C25 | C27 | 1.385195 |
| C25 | H43 | 1.081277 |
| C26 | H44 | 1.081303 |
| C26 | C27 | 1.387075 |
Solvation input
| CPCM Dielectric | -0.11975281Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.13130765 | Eh |
| Nuclear Repulsion | 2802.20992044 | Eh |
| Electronic Energy | -4847.34122809 | Eh |
| One Electron Energy | -8349.94685925 | Eh |
| Two Electron Energy | 3502.60563116 | Eh |
| Potential Energy | -4084.14196757 | Eh |
| Kinetic Energy | 2039.01065992 | Eh |
| Virial Ratio | 2.00300177 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.42267 | -14.88840 | 6.53428 |
| y | 14.04823 | -11.13858 | 2.90965 |
| z | -9.70955 | 11.56527 | 1.85571 |
| μ [Debye] | 18.78293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13130765 | Eh |
| Dispersion correction | -0.02677449 | Eh |
| Final Single Point Energy | -2045.15808214 | Eh |
| CPCM Dielectric | -0.11975281 | Eh |
| Nuclear Repulsion | 2802.20992044 | Eh |
Report data
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