GENERAL INFO
| Title: | difenoconazole_RR_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466439 |
| 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 | 1.734369 |
| Cl2 | C27 | 1.732266 |
| O3 | C9 | 1.398947 |
| O3 | C10 | 1.430427 |
| O4 | C12 | 1.422962 |
| O4 | C9 | 1.400858 |
| O5 | C22 | 1.373454 |
| O5 | C19 | 1.363178 |
| N6 | C11 | 1.447701 |
| N6 | C20 | 1.313831 |
| N6 | N7 | 1.346008 |
| N7 | C21 | 1.293163 |
| N8 | C21 | 1.355507 |
| N8 | H45 | 1.014093 |
| N8 | C20 | 1.324973 |
| C9 | C13 | 1.523371 |
| C9 | C11 | 1.542477 |
| C10 | H28 | 1.090743 |
| C10 | C14 | 1.515223 |
| C10 | C12 | 1.517013 |
| C11 | H29 | 1.089549 |
| C11 | H30 | 1.086503 |
| C12 | H32 | 1.089442 |
| C12 | H31 | 1.093925 |
| C13 | C16 | 1.392794 |
| C13 | C15 | 1.393533 |
| C14 | H33 | 1.090121 |
| C14 | H35 | 1.090100 |
| C14 | H34 | 1.091084 |
| C15 | C17 | 1.385461 |
| C16 | C18 | 1.382605 |
| C16 | H36 | 1.080063 |
| C17 | H37 | 1.081903 |
| C17 | C19 | 1.386878 |
| C18 | H38 | 1.081887 |
| C18 | C19 | 1.385575 |
| C20 | H39 | 1.077144 |
| C21 | H40 | 1.076806 |
| C22 | C23 | 1.385311 |
| C22 | C24 | 1.388230 |
| C23 | H41 | 1.082085 |
| C23 | C25 | 1.386571 |
| C24 | H42 | 1.082425 |
| C24 | C26 | 1.385128 |
| C25 | H43 | 1.081328 |
| C25 | C27 | 1.385022 |
| C26 | H44 | 1.081259 |
| C26 | C27 | 1.386410 |
Solvation input
| CPCM Dielectric | -0.12209932Eh |
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 | -2045.14179299 | Eh |
| Nuclear Repulsion | 2793.09004766 | Eh |
| Electronic Energy | -4838.23184065 | Eh |
| One Electron Energy | -8334.40346129 | Eh |
| Two Electron Energy | 3496.17162064 | Eh |
| Potential Energy | -4084.16193059 | Eh |
| Kinetic Energy | 2039.02013760 | Eh |
| Virial Ratio | 2.00300225 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.28573 | 19.21253 | -9.07320 |
| y | -11.85063 | 13.74093 | 1.89030 |
| z | 13.14038 | -8.85251 | 4.28787 |
| μ [Debye] | 25.95647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14179299 | Eh |
| Dispersion correction | -0.0261032 | Eh |
| Final Single Point Energy | -2045.16789619 | Eh |
| CPCM Dielectric | -0.12209932 | Eh |
| Nuclear Repulsion | 2793.09004766 | Eh |
Report data
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