GENERAL INFO
| Title: | difenoconazole_RR_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466400 |
| 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 | 1.734136 |
| Cl2 | C27 | 1.732221 |
| O3 | C9 | 1.399118 |
| O3 | C10 | 1.432821 |
| O4 | C9 | 1.401391 |
| O4 | C12 | 1.419882 |
| O5 | C22 | 1.374400 |
| O5 | C19 | 1.361284 |
| N6 | N7 | 1.345842 |
| N6 | C11 | 1.449295 |
| N6 | C20 | 1.315131 |
| N7 | C21 | 1.293896 |
| N8 | H45 | 1.014575 |
| N8 | C21 | 1.355853 |
| N8 | C20 | 1.325104 |
| C9 | C11 | 1.542044 |
| C9 | C13 | 1.523226 |
| C10 | C12 | 1.513507 |
| C10 | C14 | 1.505905 |
| C10 | H28 | 1.096387 |
| C11 | H30 | 1.087303 |
| C11 | H29 | 1.088812 |
| C12 | H32 | 1.096003 |
| C12 | H31 | 1.088845 |
| C13 | C16 | 1.393196 |
| C13 | C15 | 1.394164 |
| C14 | H34 | 1.090124 |
| C14 | H35 | 1.090387 |
| C14 | H33 | 1.089587 |
| C15 | C17 | 1.385640 |
| C16 | C18 | 1.382357 |
| C16 | H36 | 1.080330 |
| C17 | H37 | 1.081686 |
| C17 | C19 | 1.387430 |
| C18 | H38 | 1.081853 |
| C18 | C19 | 1.386485 |
| C20 | H39 | 1.078466 |
| C21 | H40 | 1.076769 |
| C22 | C24 | 1.385092 |
| C22 | C23 | 1.388214 |
| C23 | H41 | 1.082478 |
| C23 | C25 | 1.385292 |
| C24 | H42 | 1.082097 |
| C24 | C26 | 1.386737 |
| C25 | H43 | 1.081349 |
| C25 | C27 | 1.386673 |
| C26 | H44 | 1.081312 |
| C26 | C27 | 1.385147 |
Solvation input
| CPCM Dielectric | -0.12079193Eh |
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 | -2045.14317285 | Eh |
| Nuclear Repulsion | 2763.17831095 | Eh |
| Electronic Energy | -4808.32148380 | Eh |
| One Electron Energy | -8273.32711972 | Eh |
| Two Electron Energy | 3465.00563592 | Eh |
| Potential Energy | -4084.14395162 | Eh |
| Kinetic Energy | 2039.00077877 | Eh |
| Virial Ratio | 2.00301245 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.60631 | 22.36727 | -6.23904 |
| y | -9.75558 | 13.65362 | 3.89804 |
| z | 10.73602 | -8.01307 | 2.72294 |
| μ [Debye] | 19.93891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14317285 | Eh |
| Dispersion correction | -0.02503845 | Eh |
| Final Single Point Energy | -2045.1682113 | Eh |
| CPCM Dielectric | -0.12079193 | Eh |
| Nuclear Repulsion | 2763.17831095 | Eh |
Report data
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