GENERAL INFO
| Title: | difenoconazole_RR_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210100 |
| 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 | 1.731078 |
| Cl2 | C27 | 1.731889 |
| O3 | C10 | 1.433362 |
| O3 | C9 | 1.404459 |
| O4 | C12 | 1.415252 |
| O4 | C9 | 1.392271 |
| O5 | C22 | 1.374691 |
| O5 | C19 | 1.365330 |
| N6 | C11 | 1.438441 |
| N6 | N7 | 1.335809 |
| N6 | C20 | 1.333579 |
| N7 | C21 | 1.306856 |
| N8 | C21 | 1.346065 |
| N8 | C20 | 1.309332 |
| C9 | C11 | 1.531167 |
| C9 | C13 | 1.530227 |
| C10 | C12 | 1.531471 |
| C10 | C14 | 1.510293 |
| C10 | H28 | 1.093135 |
| C11 | H29 | 1.090212 |
| C11 | H30 | 1.088537 |
| C12 | H32 | 1.096976 |
| C12 | H31 | 1.088543 |
| C13 | C16 | 1.394867 |
| C13 | C15 | 1.392631 |
| C14 | H34 | 1.091082 |
| C14 | H35 | 1.090739 |
| C14 | H33 | 1.089882 |
| C15 | C17 | 1.388432 |
| C16 | C18 | 1.381433 |
| C16 | H36 | 1.080797 |
| C17 | C19 | 1.385155 |
| C17 | H37 | 1.081677 |
| C18 | C19 | 1.386521 |
| C18 | H38 | 1.081739 |
| C20 | H39 | 1.078194 |
| C21 | H40 | 1.078702 |
| C22 | C23 | 1.388529 |
| C22 | C24 | 1.384901 |
| C23 | C25 | 1.384826 |
| C23 | H41 | 1.082396 |
| C24 | C26 | 1.387192 |
| C24 | H42 | 1.081899 |
| C25 | C27 | 1.386956 |
| C25 | H43 | 1.081142 |
| C26 | C27 | 1.385043 |
| C26 | H44 | 1.081120 |
Solvation input
| CPCM Dielectric | -0.03518227Eh |
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 | -2044.68637544 | Eh |
| Nuclear Repulsion | 2793.76683508 | Eh |
| Electronic Energy | -4838.45321052 | Eh |
| One Electron Energy | -8358.97628386 | Eh |
| Two Electron Energy | 3520.52307334 | Eh |
| Potential Energy | -4083.39869980 | Eh |
| Kinetic Energy | 2038.71232436 | Eh |
| Virial Ratio | 2.00293031 | |
| Dispersion correction | -0.025917979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.20376 | -23.87544 | 1.32832 |
| y | -14.20232 | 11.67683 | -2.52549 |
| z | 6.86203 | -6.83100 | 0.03104 |
| μ [Debye] | 7.25349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68637544 | Eh |
| Final Single Point Energy | -2044.71229342 | |
| CPCM Dielectric | -0.03518227 | Eh |
| Nuclear Repulsion | 2793.76683508 | Eh |
| Dispersion correction | -0.025917979 | Eh |
Report data
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