GENERAL INFO
| Title: | difenoconazole_RS_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209803 |
| 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 | 1.733353 |
| Cl2 | C27 | 1.731829 |
| O3 | C10 | 1.431337 |
| O3 | C9 | 1.400013 |
| O4 | C12 | 1.415795 |
| O4 | C9 | 1.394797 |
| O5 | C22 | 1.370980 |
| O5 | C19 | 1.363611 |
| N6 | C11 | 1.437719 |
| N6 | N7 | 1.335883 |
| N6 | C20 | 1.333725 |
| N7 | C21 | 1.306755 |
| N8 | C21 | 1.347027 |
| N8 | C20 | 1.310677 |
| C9 | C11 | 1.530938 |
| C9 | C13 | 1.527939 |
| C10 | C12 | 1.526379 |
| C10 | C14 | 1.513006 |
| C10 | H28 | 1.092301 |
| C11 | H30 | 1.088456 |
| C11 | H29 | 1.087779 |
| C12 | H32 | 1.094870 |
| C12 | H31 | 1.088885 |
| C13 | C15 | 1.394477 |
| C13 | C16 | 1.392093 |
| C14 | H33 | 1.091451 |
| C14 | H35 | 1.090373 |
| C14 | H34 | 1.089851 |
| C15 | C17 | 1.384557 |
| C16 | C18 | 1.384555 |
| C16 | H36 | 1.080425 |
| C17 | C19 | 1.386358 |
| C17 | H37 | 1.081859 |
| C18 | C19 | 1.386613 |
| C18 | H38 | 1.081824 |
| C20 | H39 | 1.078032 |
| C21 | H40 | 1.078839 |
| C22 | C23 | 1.388555 |
| C22 | C24 | 1.387291 |
| C23 | C25 | 1.385954 |
| C23 | H41 | 1.082445 |
| C24 | C26 | 1.385416 |
| C24 | H42 | 1.082269 |
| C25 | C27 | 1.386378 |
| C25 | H43 | 1.081220 |
| C26 | C27 | 1.385871 |
| C26 | H44 | 1.081377 |
Solvation input
| CPCM Dielectric | -0.03372387Eh |
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 | -2044.68946955 | Eh |
| Nuclear Repulsion | 2696.09186773 | Eh |
| Electronic Energy | -4740.78133728 | Eh |
| One Electron Energy | -8162.51211283 | Eh |
| Two Electron Energy | 3421.73077555 | Eh |
| Potential Energy | -4083.39088485 | Eh |
| Kinetic Energy | 2038.70141530 | Eh |
| Virial Ratio | 2.00293719 | |
| Dispersion correction | -0.024760728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.81363 | -25.00459 | -1.19096 |
| y | -6.12987 | 7.26221 | 1.13234 |
| z | -8.39548 | 7.86030 | -0.53519 |
| μ [Debye] | 4.39297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68946955 | Eh |
| Final Single Point Energy | -2044.71423028 | |
| CPCM Dielectric | -0.03372387 | Eh |
| Nuclear Repulsion | 2696.09186773 | Eh |
| Dispersion correction | -0.024760728 | Eh |
Report data
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