GENERAL INFO
| Title: | difenoconazole_RR_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466306 |
| 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 | 1.734098 |
| Cl2 | C27 | 1.731929 |
| O3 | C9 | 1.395478 |
| O3 | C10 | 1.430537 |
| O4 | C12 | 1.424090 |
| O4 | C9 | 1.401615 |
| O5 | C19 | 1.360288 |
| O5 | C22 | 1.376056 |
| N6 | C11 | 1.448778 |
| N6 | N7 | 1.337560 |
| N6 | C20 | 1.324909 |
| N7 | H45 | 1.016752 |
| N7 | C21 | 1.318656 |
| N8 | C20 | 1.322819 |
| N8 | C21 | 1.324029 |
| C9 | C11 | 1.543098 |
| C9 | C13 | 1.524675 |
| C10 | C12 | 1.517572 |
| C10 | C14 | 1.515353 |
| C10 | H28 | 1.090564 |
| C11 | H30 | 1.088066 |
| C11 | H29 | 1.090142 |
| C12 | H31 | 1.093516 |
| C12 | H32 | 1.089722 |
| C13 | C16 | 1.394782 |
| C13 | C15 | 1.392448 |
| C14 | H34 | 1.090302 |
| C14 | H35 | 1.091115 |
| C14 | H33 | 1.090141 |
| C15 | C17 | 1.387256 |
| C16 | C18 | 1.380904 |
| C16 | H36 | 1.080188 |
| C17 | C19 | 1.386868 |
| C17 | H37 | 1.081497 |
| C18 | C19 | 1.387947 |
| C18 | H38 | 1.081927 |
| C20 | H39 | 1.078884 |
| C21 | H40 | 1.077914 |
| C22 | C24 | 1.384545 |
| C22 | C23 | 1.387493 |
| C23 | H41 | 1.082673 |
| C23 | C25 | 1.385162 |
| C24 | H42 | 1.082066 |
| C24 | C26 | 1.386883 |
| C25 | C27 | 1.387122 |
| C25 | H43 | 1.081310 |
| C26 | C27 | 1.385130 |
| C26 | H44 | 1.081327 |
Solvation input
| CPCM Dielectric | -0.11967971Eh |
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 | -2045.13096512 | Eh |
| Nuclear Repulsion | 2807.68857330 | Eh |
| Electronic Energy | -4852.81953842 | Eh |
| One Electron Energy | -8361.01542402 | Eh |
| Two Electron Energy | 3508.19588560 | Eh |
| Potential Energy | -4084.12500317 | Eh |
| Kinetic Energy | 2038.99403805 | Eh |
| Virial Ratio | 2.00300978 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.24079 | -20.15408 | 8.08671 |
| y | 18.34011 | -16.83845 | 1.50165 |
| z | -6.60913 | 8.10459 | 1.49546 |
| μ [Debye] | 21.24893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13096512 | Eh |
| Dispersion correction | -0.02693078 | Eh |
| Final Single Point Energy | -2045.1578959 | Eh |
| CPCM Dielectric | -0.11967971 | Eh |
| Nuclear Repulsion | 2807.6885733 | Eh |
Report data
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