GENERAL INFO
| Title: | difenoconazole_RR_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466302 |
| 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 | 1.734325 |
| Cl2 | C27 | 1.732248 |
| O3 | C9 | 1.399722 |
| O3 | C10 | 1.432547 |
| O4 | C12 | 1.423057 |
| O4 | C9 | 1.399109 |
| O5 | C19 | 1.361744 |
| O5 | C22 | 1.375617 |
| N6 | N7 | 1.336439 |
| N6 | C20 | 1.324204 |
| N6 | C11 | 1.447910 |
| N7 | C21 | 1.318647 |
| N7 | H45 | 1.015773 |
| N8 | C21 | 1.323213 |
| N8 | C20 | 1.322927 |
| C9 | C13 | 1.521559 |
| C9 | C11 | 1.543466 |
| C10 | H28 | 1.090775 |
| C10 | C12 | 1.516514 |
| C10 | C14 | 1.513875 |
| C11 | H30 | 1.087315 |
| C11 | H29 | 1.090565 |
| C12 | H32 | 1.089097 |
| C12 | H31 | 1.094392 |
| C13 | C16 | 1.393873 |
| C13 | C15 | 1.393768 |
| C14 | H33 | 1.089999 |
| C14 | H34 | 1.090932 |
| C14 | H35 | 1.089978 |
| C15 | C17 | 1.385816 |
| C16 | C18 | 1.382027 |
| C16 | H36 | 1.080100 |
| C17 | H37 | 1.081904 |
| C17 | C19 | 1.386919 |
| C18 | C19 | 1.386529 |
| C18 | H38 | 1.081890 |
| C20 | H39 | 1.078404 |
| C21 | H40 | 1.077863 |
| C22 | C23 | 1.387978 |
| C22 | C24 | 1.384228 |
| C23 | H41 | 1.082495 |
| C23 | C25 | 1.384974 |
| C24 | H42 | 1.081838 |
| C24 | C26 | 1.387005 |
| C25 | H43 | 1.081063 |
| C25 | C27 | 1.386729 |
| C26 | C27 | 1.384914 |
| C26 | H44 | 1.081162 |
Solvation input
| CPCM Dielectric | -0.12164659Eh |
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 | -2045.13192924 | Eh |
| Nuclear Repulsion | 2791.90596313 | Eh |
| Electronic Energy | -4837.03789237 | Eh |
| One Electron Energy | -8329.68873150 | Eh |
| Two Electron Energy | 3492.65083913 | Eh |
| Potential Energy | -4084.14288335 | Eh |
| Kinetic Energy | 2039.01095411 | Eh |
| Virial Ratio | 2.00300193 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.68083 | -18.92293 | 8.75790 |
| y | 17.57716 | -15.76016 | 1.81700 |
| z | -6.14683 | 7.16610 | 1.01927 |
| μ [Debye] | 22.88201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13192924 | Eh |
| Dispersion correction | -0.02638214 | Eh |
| Final Single Point Energy | -2045.15831138 | Eh |
| CPCM Dielectric | -0.12164659 | Eh |
| Nuclear Repulsion | 2791.90596313 | Eh |
Report data
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