GENERAL INFO
| Title: | difenoconazole_RR_CONF138_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466417 |
| 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 | 1.734426 |
| Cl2 | C27 | 1.731937 |
| O3 | C10 | 1.432259 |
| O3 | C9 | 1.402285 |
| O4 | C9 | 1.397412 |
| O4 | C12 | 1.420841 |
| O5 | C22 | 1.374696 |
| O5 | C19 | 1.359896 |
| N6 | N7 | 1.345630 |
| N6 | C11 | 1.448119 |
| N6 | C20 | 1.314711 |
| N7 | C21 | 1.293706 |
| N8 | C21 | 1.355604 |
| N8 | C20 | 1.324917 |
| N8 | H45 | 1.014480 |
| C9 | C11 | 1.543580 |
| C9 | C13 | 1.521732 |
| C10 | C12 | 1.516905 |
| C10 | H28 | 1.090904 |
| C10 | C14 | 1.514696 |
| C11 | H29 | 1.088889 |
| C11 | H30 | 1.087225 |
| C12 | H32 | 1.089352 |
| C12 | H31 | 1.094551 |
| C13 | C15 | 1.395912 |
| C13 | C16 | 1.391742 |
| C14 | H33 | 1.091320 |
| C14 | H35 | 1.090361 |
| C14 | H34 | 1.090157 |
| C15 | C17 | 1.382817 |
| C16 | C18 | 1.384834 |
| C16 | H36 | 1.080115 |
| C17 | H37 | 1.082061 |
| C17 | C19 | 1.388166 |
| C18 | H38 | 1.081095 |
| C18 | C19 | 1.386591 |
| C20 | H39 | 1.078290 |
| C21 | H40 | 1.076528 |
| C22 | C24 | 1.387545 |
| C22 | C23 | 1.384829 |
| C23 | H41 | 1.082194 |
| C23 | C25 | 1.386678 |
| C24 | H42 | 1.082481 |
| C24 | C26 | 1.385195 |
| C25 | H43 | 1.081259 |
| C25 | C27 | 1.385144 |
| C26 | C27 | 1.386804 |
| C26 | H44 | 1.081321 |
Solvation input
| CPCM Dielectric | -0.12324245Eh |
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 | -2045.14233788 | Eh |
| Nuclear Repulsion | 2778.93815475 | Eh |
| Electronic Energy | -4824.08049263 | Eh |
| One Electron Energy | -8304.27281470 | Eh |
| Two Electron Energy | 3480.19232207 | Eh |
| Potential Energy | -4084.15015973 | Eh |
| Kinetic Energy | 2039.00782184 | Eh |
| Virial Ratio | 2.00300858 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.33338 | 17.14104 | -4.19233 |
| y | -12.51835 | 15.77828 | 3.25992 |
| z | 6.06268 | -2.92044 | 3.14223 |
| μ [Debye] | 15.68443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14233788 | Eh |
| Dispersion correction | -0.02573583 | Eh |
| Final Single Point Energy | -2045.16807372 | Eh |
| CPCM Dielectric | -0.12324245 | Eh |
| Nuclear Repulsion | 2778.93815475 | Eh |
Report data
This HTML file
