GENERAL INFO
| Title: | difenoconazole_RR_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210077 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733734 |
| Cl2 | C27 | 1.732105 |
| O3 | C10 | 1.427313 |
| O3 | C9 | 1.400018 |
| O4 | C12 | 1.418252 |
| O4 | C9 | 1.402254 |
| O5 | C22 | 1.372287 |
| O5 | C19 | 1.364424 |
| N6 | C11 | 1.438563 |
| N6 | N7 | 1.336418 |
| N6 | C20 | 1.333983 |
| N7 | C21 | 1.307059 |
| N8 | C21 | 1.346756 |
| N8 | C20 | 1.310282 |
| C9 | C11 | 1.537253 |
| C9 | C13 | 1.523780 |
| C10 | C12 | 1.518588 |
| C10 | C14 | 1.514927 |
| C10 | H28 | 1.090869 |
| C11 | H29 | 1.089882 |
| C11 | H30 | 1.087142 |
| C12 | H31 | 1.095092 |
| C12 | H32 | 1.090407 |
| C13 | C15 | 1.393514 |
| C13 | C16 | 1.392064 |
| C14 | H33 | 1.091016 |
| C14 | H35 | 1.090687 |
| C14 | H34 | 1.090115 |
| C15 | C17 | 1.386326 |
| C16 | C18 | 1.382878 |
| C16 | H36 | 1.080131 |
| C17 | C19 | 1.386983 |
| C17 | H37 | 1.081770 |
| C18 | C19 | 1.385537 |
| C18 | H38 | 1.081714 |
| C20 | H39 | 1.078003 |
| C21 | H40 | 1.078706 |
| C22 | C24 | 1.388645 |
| C22 | C23 | 1.386196 |
| C23 | C25 | 1.386130 |
| C23 | H41 | 1.081962 |
| C24 | C26 | 1.385586 |
| C24 | H42 | 1.082287 |
| C25 | C27 | 1.385419 |
| C25 | H43 | 1.081179 |
| C26 | C27 | 1.386378 |
| C26 | H44 | 1.081097 |
Solvation input
| CPCM Dielectric | -0.03399081Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68816357 | Eh |
| Nuclear Repulsion | 2716.69307190 | Eh |
| Electronic Energy | -4761.38123546 | Eh |
| One Electron Energy | -8204.05151906 | Eh |
| Two Electron Energy | 3442.67028360 | Eh |
| Potential Energy | -4083.39197374 | Eh |
| Kinetic Energy | 2038.70381018 | Eh |
| Virial Ratio | 2.00293537 | |
| Dispersion correction | -0.024949507 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.84087 | -28.89141 | -0.05054 |
| y | -9.71287 | 7.61570 | -2.09718 |
| z | -0.70286 | 0.70940 | 0.00653 |
| μ [Debye] | 5.33217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68816357 | Eh |
| Final Single Point Energy | -2044.71311307 | |
| CPCM Dielectric | -0.03399081 | Eh |
| Nuclear Repulsion | 2716.6930719 | Eh |
| Dispersion correction | -0.024949507 | Eh |
Report data
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