GENERAL INFO
| Title: | difenoconazole_RR_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466310 |
| 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 | 1.734226 |
| Cl2 | C27 | 1.732109 |
| O3 | C10 | 1.432639 |
| O3 | C9 | 1.400297 |
| O4 | C12 | 1.423040 |
| O4 | C9 | 1.396363 |
| O5 | C19 | 1.361714 |
| O5 | C22 | 1.375076 |
| N6 | C20 | 1.324820 |
| N6 | C11 | 1.449386 |
| N6 | N7 | 1.336609 |
| N7 | H45 | 1.015970 |
| N7 | C21 | 1.318716 |
| N8 | C20 | 1.322714 |
| N8 | C21 | 1.323099 |
| C9 | C13 | 1.521696 |
| C9 | C11 | 1.545952 |
| C10 | C12 | 1.517637 |
| C10 | H28 | 1.090565 |
| C10 | C14 | 1.512937 |
| C11 | H29 | 1.087210 |
| C11 | H30 | 1.090340 |
| C12 | H31 | 1.094189 |
| C12 | H32 | 1.089296 |
| C13 | C15 | 1.395068 |
| C13 | C16 | 1.392119 |
| C14 | H35 | 1.090506 |
| C14 | H33 | 1.091133 |
| C14 | H34 | 1.090149 |
| C15 | C17 | 1.383883 |
| C16 | H36 | 1.080153 |
| C16 | C18 | 1.383933 |
| C17 | C19 | 1.387146 |
| C17 | H37 | 1.081997 |
| C18 | C19 | 1.386388 |
| C18 | H38 | 1.081566 |
| C20 | H39 | 1.078509 |
| C21 | H40 | 1.078086 |
| C22 | C23 | 1.384582 |
| C22 | C24 | 1.387802 |
| C23 | C25 | 1.386891 |
| C23 | H41 | 1.082095 |
| C24 | H42 | 1.082484 |
| C24 | C26 | 1.385151 |
| C25 | H43 | 1.081231 |
| C25 | C27 | 1.384987 |
| C26 | H44 | 1.081342 |
| C26 | C27 | 1.386645 |
Solvation input
| CPCM Dielectric | -0.12019425Eh |
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 | -2045.13141106 | Eh |
| Nuclear Repulsion | 2789.05790066 | Eh |
| Electronic Energy | -4834.18931173 | Eh |
| One Electron Energy | -8323.71825600 | Eh |
| Two Electron Energy | 3489.52894427 | Eh |
| Potential Energy | -4084.14100836 | Eh |
| Kinetic Energy | 2039.00959730 | Eh |
| Virial Ratio | 2.00300235 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.97088 | -15.36413 | 7.60675 |
| y | 7.15530 | -8.34813 | -1.19283 |
| z | -13.63674 | 11.49626 | -2.14048 |
| μ [Debye] | 20.31328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13141106 | Eh |
| Dispersion correction | -0.02640659 | Eh |
| Final Single Point Energy | -2045.15781765 | Eh |
| CPCM Dielectric | -0.12019425 | Eh |
| Nuclear Repulsion | 2789.05790066 | Eh |
Report data
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