GENERAL INFO
| Title: | difenoconazole_RR_CONF87_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465410 |
| 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 | 1.734722 |
| Cl2 | C27 | 1.732374 |
| O3 | C9 | 1.395280 |
| O3 | C10 | 1.429328 |
| O4 | C12 | 1.423991 |
| O4 | C9 | 1.402172 |
| O5 | C22 | 1.375271 |
| O5 | C19 | 1.362011 |
| N6 | C20 | 1.314500 |
| N6 | N7 | 1.346324 |
| N6 | C11 | 1.448363 |
| N7 | C21 | 1.293733 |
| N8 | C20 | 1.324896 |
| N8 | C21 | 1.355761 |
| N8 | H45 | 1.014521 |
| C9 | C11 | 1.539586 |
| C9 | C13 | 1.524271 |
| C10 | H28 | 1.090628 |
| C10 | C14 | 1.515618 |
| C10 | C12 | 1.519954 |
| C11 | H29 | 1.089549 |
| C11 | H30 | 1.087014 |
| C12 | H32 | 1.090251 |
| C12 | H31 | 1.093285 |
| C13 | C15 | 1.391849 |
| C13 | C16 | 1.393476 |
| C14 | H34 | 1.090254 |
| C14 | H35 | 1.090437 |
| C14 | H33 | 1.090854 |
| C15 | C17 | 1.386588 |
| C16 | C18 | 1.381669 |
| C16 | H36 | 1.080387 |
| C17 | H37 | 1.081795 |
| C17 | C19 | 1.386877 |
| C18 | H38 | 1.082002 |
| C18 | C19 | 1.387245 |
| C20 | H39 | 1.077743 |
| C21 | H40 | 1.076762 |
| C22 | C23 | 1.388291 |
| C22 | C24 | 1.385011 |
| C23 | H41 | 1.083056 |
| C23 | C25 | 1.385092 |
| C24 | H42 | 1.082504 |
| C24 | C26 | 1.387304 |
| C25 | C27 | 1.387599 |
| C25 | H43 | 1.081696 |
| C26 | C27 | 1.385714 |
| C26 | H44 | 1.081730 |
Solvation input
| CPCM Dielectric | -0.12148735Eh |
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 | -2045.14111666 | Eh |
| Nuclear Repulsion | 2802.64477357 | Eh |
| Electronic Energy | -4847.78589023 | Eh |
| One Electron Energy | -8353.33806448 | Eh |
| Two Electron Energy | 3505.55217425 | Eh |
| Potential Energy | -4084.14539479 | Eh |
| Kinetic Energy | 2039.00427813 | Eh |
| Virial Ratio | 2.00300972 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.77512 | 20.48033 | -8.29479 |
| y | -13.09090 | 15.53105 | 2.44015 |
| z | 13.44916 | -9.40034 | 4.04882 |
| μ [Debye] | 24.26730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14111666 | Eh |
| Dispersion correction | -0.02635582 | Eh |
| Final Single Point Energy | -2045.16747248 | Eh |
| CPCM Dielectric | -0.12148735 | Eh |
| Nuclear Repulsion | 2802.64477357 | Eh |
Report data
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