GENERAL INFO
| Title: | difenoconazole_RR_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210105 |
| 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 | 1.729703 |
| Cl2 | C27 | 1.732432 |
| O3 | C10 | 1.430329 |
| O3 | C9 | 1.394247 |
| O4 | C12 | 1.417678 |
| O4 | C9 | 1.401194 |
| O5 | C22 | 1.369957 |
| O5 | C19 | 1.369417 |
| N6 | C11 | 1.437764 |
| N6 | N7 | 1.335414 |
| N6 | C20 | 1.333122 |
| N7 | C21 | 1.306457 |
| N8 | C21 | 1.346123 |
| N8 | C20 | 1.309365 |
| C9 | C11 | 1.531004 |
| C9 | C13 | 1.529950 |
| C10 | C12 | 1.534098 |
| C10 | C14 | 1.511158 |
| C10 | H28 | 1.092660 |
| C11 | H30 | 1.089974 |
| C11 | H29 | 1.088699 |
| C12 | H32 | 1.095889 |
| C12 | H31 | 1.088677 |
| C13 | C16 | 1.394885 |
| C13 | C15 | 1.392514 |
| C14 | H35 | 1.091172 |
| C14 | H33 | 1.090713 |
| C14 | H34 | 1.089370 |
| C15 | C17 | 1.388180 |
| C16 | C18 | 1.381969 |
| C16 | H36 | 1.081158 |
| C17 | C19 | 1.381609 |
| C17 | H37 | 1.081713 |
| C18 | C19 | 1.386645 |
| C18 | H38 | 1.081970 |
| C20 | H39 | 1.078149 |
| C21 | H40 | 1.078674 |
| C22 | C24 | 1.388751 |
| C22 | C23 | 1.387421 |
| C23 | C25 | 1.385268 |
| C23 | H41 | 1.081956 |
| C24 | C26 | 1.386176 |
| C24 | H42 | 1.082065 |
| C25 | C27 | 1.385872 |
| C25 | H43 | 1.081107 |
| C26 | C27 | 1.385428 |
| C26 | H44 | 1.081171 |
Solvation input
| CPCM Dielectric | -0.03367320Eh |
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 | -2044.68550935 | Eh |
| Nuclear Repulsion | 2791.48771003 | Eh |
| Electronic Energy | -4836.17321939 | Eh |
| One Electron Energy | -8354.31884708 | Eh |
| Two Electron Energy | 3518.14562770 | Eh |
| Potential Energy | -4083.41022034 | Eh |
| Kinetic Energy | 2038.72471099 | Eh |
| Virial Ratio | 2.00292379 | |
| Dispersion correction | -0.026257985 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.31299 | -22.84263 | 1.47036 |
| y | -9.56903 | 7.90927 | -1.65976 |
| z | -6.06346 | 4.20682 | -1.85664 |
| μ [Debye] | 7.35096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68550935 | Eh |
| Final Single Point Energy | -2044.71176734 | |
| CPCM Dielectric | -0.0336732 | Eh |
| Nuclear Repulsion | 2791.48771003 | Eh |
| Dispersion correction | -0.026257985 | Eh |
Report data
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