GENERAL INFO
| Title: | difenoconazole_RR_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210114 |
| 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 | 1.732199 |
| Cl2 | C27 | 1.731741 |
| O3 | C10 | 1.427800 |
| O3 | C9 | 1.396239 |
| O4 | C12 | 1.419013 |
| O4 | C9 | 1.400137 |
| O5 | C22 | 1.371315 |
| O5 | C19 | 1.363990 |
| N6 | C11 | 1.439779 |
| N6 | N7 | 1.336070 |
| N6 | C20 | 1.334744 |
| N7 | C21 | 1.306285 |
| N8 | C21 | 1.347102 |
| N8 | C20 | 1.310274 |
| C9 | C11 | 1.532391 |
| C9 | C13 | 1.527604 |
| C10 | C12 | 1.538127 |
| C10 | C14 | 1.512852 |
| C10 | H28 | 1.091987 |
| C11 | H29 | 1.089903 |
| C11 | H30 | 1.086678 |
| C12 | H32 | 1.095223 |
| C12 | H31 | 1.089119 |
| C13 | C16 | 1.392049 |
| C13 | C15 | 1.392038 |
| C14 | H34 | 1.090894 |
| C14 | H35 | 1.090877 |
| C14 | H33 | 1.089743 |
| C15 | C17 | 1.386321 |
| C16 | C18 | 1.382246 |
| C16 | H36 | 1.080893 |
| C17 | C19 | 1.387153 |
| C17 | H37 | 1.081896 |
| C18 | C19 | 1.385771 |
| C18 | H38 | 1.081737 |
| C20 | H39 | 1.078088 |
| C21 | H40 | 1.078660 |
| C22 | C24 | 1.388521 |
| C22 | C23 | 1.386604 |
| C23 | C25 | 1.385734 |
| C23 | H41 | 1.082028 |
| C24 | C26 | 1.385873 |
| C24 | H42 | 1.082287 |
| C25 | C27 | 1.385602 |
| C25 | H43 | 1.081274 |
| C26 | C27 | 1.386328 |
| C26 | H44 | 1.081161 |
Solvation input
| CPCM Dielectric | -0.03338239Eh |
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 | -2044.68692840 | Eh |
| Nuclear Repulsion | 2789.34260307 | Eh |
| Electronic Energy | -4834.02953146 | Eh |
| One Electron Energy | -8349.78776967 | Eh |
| Two Electron Energy | 3515.75823821 | Eh |
| Potential Energy | -4083.39282058 | Eh |
| Kinetic Energy | 2038.70589218 | Eh |
| Virial Ratio | 2.00293374 | |
| Dispersion correction | -0.026348000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.83664 | -23.50277 | 1.33387 |
| y | -4.58508 | 2.67711 | -1.90798 |
| z | -10.02515 | 9.29561 | -0.72954 |
| μ [Debye] | 6.20106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6869284 | Eh |
| Final Single Point Energy | -2044.7132764 | |
| CPCM Dielectric | -0.03338239 | Eh |
| Nuclear Repulsion | 2789.34260307 | Eh |
| Dispersion correction | -0.026348000 | Eh |
Report data
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