GENERAL INFO
| Title: | difenoconazole_RR_CONF115_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465255 |
| 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 | 1.735042 |
| Cl2 | C27 | 1.731958 |
| O3 | C10 | 1.434074 |
| O3 | C9 | 1.391805 |
| O4 | C9 | 1.397326 |
| O4 | C12 | 1.419611 |
| O5 | C22 | 1.376048 |
| O5 | C19 | 1.360731 |
| N6 | C20 | 1.323742 |
| N6 | N7 | 1.337156 |
| N6 | C11 | 1.448889 |
| N7 | C21 | 1.318929 |
| N7 | H45 | 1.017520 |
| N8 | C20 | 1.322643 |
| N8 | C21 | 1.323280 |
| C9 | C11 | 1.532517 |
| C9 | C13 | 1.530394 |
| C10 | H28 | 1.092468 |
| C10 | C12 | 1.532568 |
| C10 | C14 | 1.510411 |
| C11 | H30 | 1.088845 |
| C11 | H29 | 1.089317 |
| C12 | H31 | 1.088466 |
| C12 | H32 | 1.095501 |
| C13 | C15 | 1.392490 |
| C13 | C16 | 1.396290 |
| C14 | H34 | 1.089446 |
| C14 | H33 | 1.090580 |
| C14 | H35 | 1.090987 |
| C15 | C17 | 1.388981 |
| C16 | C18 | 1.379483 |
| C16 | H36 | 1.081127 |
| C17 | C19 | 1.385433 |
| C17 | H37 | 1.081693 |
| C18 | H38 | 1.081906 |
| C18 | C19 | 1.388220 |
| C20 | H39 | 1.078116 |
| C21 | H40 | 1.077875 |
| C22 | C23 | 1.384403 |
| C22 | C24 | 1.387549 |
| C23 | C25 | 1.387110 |
| C23 | H41 | 1.082045 |
| C24 | H42 | 1.082620 |
| C24 | C26 | 1.385034 |
| C25 | C27 | 1.384946 |
| C25 | H43 | 1.081304 |
| C26 | C27 | 1.387091 |
| C26 | H44 | 1.081288 |
Solvation input
| CPCM Dielectric | -0.12082156Eh |
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 | -2045.12891006 | Eh |
| Nuclear Repulsion | 2839.12520107 | Eh |
| Electronic Energy | -4884.25411113 | Eh |
| One Electron Energy | -8422.88355593 | Eh |
| Two Electron Energy | 3538.62944480 | Eh |
| Potential Energy | -4084.14397624 | Eh |
| Kinetic Energy | 2039.01506617 | Eh |
| Virial Ratio | 2.00299843 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.43108 | -16.61914 | 4.81193 |
| y | 18.49583 | -16.55751 | 1.93831 |
| z | -9.24983 | 11.55676 | 2.30694 |
| μ [Debye] | 14.43100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.12891006 | Eh |
| Dispersion correction | -0.02741587 | Eh |
| Final Single Point Energy | -2045.15632593 | Eh |
| CPCM Dielectric | -0.12082156 | Eh |
| Nuclear Repulsion | 2839.12520107 | Eh |
Report data
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