GENERAL INFO
| Title: | difenoconazole_RR_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466438 |
| 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 | 1.735284 |
| Cl2 | C27 | 1.731319 |
| O3 | C10 | 1.436431 |
| O3 | C9 | 1.401571 |
| O4 | C12 | 1.416866 |
| O4 | C9 | 1.390011 |
| O5 | C19 | 1.360431 |
| O5 | C22 | 1.374391 |
| N6 | C11 | 1.446184 |
| N6 | N7 | 1.344458 |
| N6 | C20 | 1.314924 |
| N7 | C21 | 1.293449 |
| N8 | C20 | 1.324484 |
| N8 | H45 | 1.014299 |
| N8 | C21 | 1.355755 |
| C9 | C13 | 1.531311 |
| C9 | C11 | 1.534815 |
| C10 | C14 | 1.509848 |
| C10 | H28 | 1.093221 |
| C10 | C12 | 1.528441 |
| C11 | H30 | 1.088505 |
| C11 | H29 | 1.088486 |
| C12 | H32 | 1.096564 |
| C12 | H31 | 1.088421 |
| C13 | C16 | 1.394938 |
| C13 | C15 | 1.394665 |
| C14 | H35 | 1.090968 |
| C14 | H33 | 1.090892 |
| C14 | H34 | 1.089815 |
| C15 | C17 | 1.386316 |
| C16 | C18 | 1.382323 |
| C16 | H36 | 1.080882 |
| C17 | C19 | 1.385712 |
| C17 | H37 | 1.082046 |
| C18 | C19 | 1.388338 |
| C18 | H38 | 1.081512 |
| C20 | H39 | 1.078300 |
| C21 | H40 | 1.076794 |
| C22 | C23 | 1.385158 |
| C22 | C24 | 1.387862 |
| C23 | C25 | 1.386592 |
| C23 | H41 | 1.082150 |
| C24 | C26 | 1.385321 |
| C24 | H42 | 1.082550 |
| C25 | H43 | 1.081413 |
| C25 | C27 | 1.385371 |
| C26 | C27 | 1.386996 |
| C26 | H44 | 1.081372 |
Solvation input
| CPCM Dielectric | -0.11962710Eh |
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 | -2045.14056842 | Eh |
| Nuclear Repulsion | 2790.64817923 | Eh |
| Electronic Energy | -4835.78874765 | Eh |
| One Electron Energy | -8328.06679228 | Eh |
| Two Electron Energy | 3492.27804462 | Eh |
| Potential Energy | -4084.15845636 | Eh |
| Kinetic Energy | 2039.01788793 | Eh |
| Virial Ratio | 2.00300276 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.26594 | 12.79931 | -5.46663 |
| y | -11.34206 | 15.15110 | 3.80904 |
| z | -4.35498 | 3.39133 | -0.96366 |
| μ [Debye] | 17.11170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14056842 | Eh |
| Dispersion correction | -0.02630057 | Eh |
| Final Single Point Energy | -2045.16686899 | Eh |
| CPCM Dielectric | -0.1196271 | Eh |
| Nuclear Repulsion | 2790.64817923 | Eh |
Report data
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