GENERAL INFO
| Title: | difenoconazole_RR_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465274 |
| 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 | 1.734525 |
| Cl2 | C27 | 1.731206 |
| O3 | C9 | 1.400683 |
| O3 | C10 | 1.435921 |
| O4 | C12 | 1.418905 |
| O4 | C9 | 1.393544 |
| O5 | C22 | 1.376084 |
| O5 | C19 | 1.360015 |
| N6 | C11 | 1.448625 |
| N6 | C20 | 1.325075 |
| N6 | N7 | 1.337093 |
| N7 | H45 | 1.017225 |
| N7 | C21 | 1.318426 |
| N8 | C20 | 1.322610 |
| N8 | C21 | 1.324408 |
| C9 | C11 | 1.538118 |
| C9 | C13 | 1.525986 |
| C10 | C12 | 1.520824 |
| C10 | H28 | 1.094165 |
| C10 | C14 | 1.507738 |
| C11 | H29 | 1.087384 |
| C11 | H30 | 1.089577 |
| C12 | H31 | 1.088413 |
| C12 | H32 | 1.096373 |
| C13 | C15 | 1.393554 |
| C13 | C16 | 1.393690 |
| C14 | H33 | 1.089792 |
| C14 | H34 | 1.090609 |
| C14 | H35 | 1.090634 |
| C15 | C17 | 1.385747 |
| C16 | H36 | 1.080252 |
| C16 | C18 | 1.381644 |
| C17 | H37 | 1.081480 |
| C17 | C19 | 1.387595 |
| C18 | H38 | 1.081958 |
| C18 | C19 | 1.387462 |
| C20 | H39 | 1.078769 |
| C21 | H40 | 1.077819 |
| C22 | C24 | 1.387859 |
| C22 | C23 | 1.384390 |
| C23 | C25 | 1.386903 |
| C23 | H41 | 1.082173 |
| C24 | H42 | 1.082591 |
| C24 | C26 | 1.385042 |
| C25 | C27 | 1.385147 |
| C25 | H43 | 1.081284 |
| C26 | H44 | 1.081390 |
| C26 | C27 | 1.387091 |
Solvation input
| CPCM Dielectric | -0.11693278Eh |
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 | -2045.13198955 | Eh |
| Nuclear Repulsion | 2795.06400054 | Eh |
| Electronic Energy | -4840.19599009 | Eh |
| One Electron Energy | -8335.71661911 | Eh |
| Two Electron Energy | 3495.52062902 | Eh |
| Potential Energy | -4084.14041901 | Eh |
| Kinetic Energy | 2039.00842946 | Eh |
| Virial Ratio | 2.00300320 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.22440 | -22.02518 | 8.19922 |
| y | 2.27521 | -3.01866 | -0.74345 |
| z | -19.02397 | 18.25640 | -0.76757 |
| μ [Debye] | 21.01702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13198955 | Eh |
| Dispersion correction | -0.02641024 | Eh |
| Final Single Point Energy | -2045.15839979 | Eh |
| CPCM Dielectric | -0.11693278 | Eh |
| Nuclear Repulsion | 2795.06400054 | Eh |
Report data
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