GENERAL INFO
| Title: | difenoconazole_RR_CONF23_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466427 |
| 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 | 1.734555 |
| Cl2 | C27 | 1.732297 |
| O3 | C9 | 1.394180 |
| O3 | C10 | 1.430117 |
| O4 | C12 | 1.419669 |
| O4 | C9 | 1.396864 |
| O5 | C22 | 1.373463 |
| O5 | C19 | 1.360625 |
| N6 | C11 | 1.446052 |
| N6 | N7 | 1.344833 |
| N6 | C20 | 1.313785 |
| N7 | C21 | 1.293745 |
| N8 | C21 | 1.355865 |
| N8 | C20 | 1.324527 |
| N8 | H45 | 1.014139 |
| C9 | C11 | 1.530953 |
| C9 | C13 | 1.526135 |
| C10 | H28 | 1.091747 |
| C10 | C14 | 1.511882 |
| C10 | C12 | 1.535843 |
| C11 | H30 | 1.087807 |
| C11 | H29 | 1.087391 |
| C12 | H32 | 1.094774 |
| C12 | H31 | 1.089058 |
| C13 | C15 | 1.395390 |
| C13 | C16 | 1.390461 |
| C14 | H33 | 1.089830 |
| C14 | H34 | 1.090907 |
| C14 | H35 | 1.090786 |
| C15 | C17 | 1.382687 |
| C16 | C18 | 1.385482 |
| C16 | H36 | 1.080958 |
| C17 | H37 | 1.082036 |
| C17 | C19 | 1.388261 |
| C18 | H38 | 1.081206 |
| C18 | C19 | 1.386753 |
| C20 | H39 | 1.077634 |
| C21 | H40 | 1.076410 |
| C22 | C23 | 1.387763 |
| C22 | C24 | 1.385155 |
| C23 | C25 | 1.385694 |
| C23 | H41 | 1.082427 |
| C24 | C26 | 1.386176 |
| C24 | H42 | 1.082002 |
| C25 | H43 | 1.081296 |
| C25 | C27 | 1.386733 |
| C26 | H44 | 1.081206 |
| C26 | C27 | 1.384958 |
Solvation input
| CPCM Dielectric | -0.11718914Eh |
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 | -2045.14362427 | Eh |
| Nuclear Repulsion | 2727.49221896 | Eh |
| Electronic Energy | -4772.63584323 | Eh |
| One Electron Energy | -8203.14180874 | Eh |
| Two Electron Energy | 3430.50596551 | Eh |
| Potential Energy | -4084.16586843 | Eh |
| Kinetic Energy | 2039.02224416 | Eh |
| Virial Ratio | 2.00300212 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.61101 | 15.22336 | -10.38765 |
| y | -11.44887 | 12.39191 | 0.94304 |
| z | 0.38795 | 0.80556 | 1.19351 |
| μ [Debye] | 26.68490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14362427 | Eh |
| Dispersion correction | -0.02508615 | Eh |
| Final Single Point Energy | -2045.16871043 | Eh |
| CPCM Dielectric | -0.11718914 | Eh |
| Nuclear Repulsion | 2727.49221896 | Eh |
Report data
This HTML file
