GENERAL INFO
| Title: | difenoconazole_RR_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466288 |
| 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 | 1.733639 |
| Cl2 | C27 | 1.732522 |
| O3 | C9 | 1.393995 |
| O3 | C10 | 1.430155 |
| O4 | C9 | 1.394868 |
| O4 | C12 | 1.420634 |
| O5 | C19 | 1.360642 |
| O5 | C22 | 1.373640 |
| N6 | N7 | 1.336055 |
| N6 | C11 | 1.448719 |
| N6 | C20 | 1.323130 |
| N7 | C21 | 1.318381 |
| N7 | H45 | 1.015741 |
| N8 | C20 | 1.323150 |
| N8 | C21 | 1.323359 |
| C9 | C11 | 1.530073 |
| C9 | C13 | 1.525310 |
| C10 | C12 | 1.535882 |
| C10 | H28 | 1.091677 |
| C10 | C14 | 1.511842 |
| C11 | H30 | 1.088790 |
| C11 | H29 | 1.088055 |
| C12 | H32 | 1.094456 |
| C12 | H31 | 1.088927 |
| C13 | C15 | 1.394986 |
| C13 | C16 | 1.390411 |
| C14 | H34 | 1.090763 |
| C14 | H33 | 1.089881 |
| C14 | H35 | 1.090910 |
| C15 | C17 | 1.382872 |
| C16 | C18 | 1.385346 |
| C16 | H36 | 1.080918 |
| C17 | H37 | 1.082050 |
| C17 | C19 | 1.388600 |
| C18 | H38 | 1.081089 |
| C18 | C19 | 1.387010 |
| C20 | H39 | 1.077878 |
| C21 | H40 | 1.077838 |
| C22 | C24 | 1.387764 |
| C22 | C23 | 1.385168 |
| C23 | H41 | 1.082031 |
| C23 | C25 | 1.386409 |
| C24 | C26 | 1.385554 |
| C24 | H42 | 1.082338 |
| C25 | H43 | 1.081128 |
| C25 | C27 | 1.385108 |
| C26 | H44 | 1.081161 |
| C26 | C27 | 1.386638 |
Solvation input
| CPCM Dielectric | -0.11551445Eh |
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 | -2045.13318784 | Eh |
| Nuclear Repulsion | 2727.88354666 | Eh |
| Electronic Energy | -4773.01673450 | Eh |
| One Electron Energy | -8201.79321985 | Eh |
| Two Electron Energy | 3428.77648535 | Eh |
| Potential Energy | -4084.14942878 | Eh |
| Kinetic Energy | 2039.01624094 | Eh |
| Virial Ratio | 2.00299995 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.89698 | -14.93296 | 7.96402 |
| y | 9.73787 | -9.52342 | 0.21445 |
| z | -8.06819 | 8.97105 | 0.90286 |
| μ [Debye] | 20.37989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13318784 | Eh |
| Dispersion correction | -0.02531367 | Eh |
| Final Single Point Energy | -2045.15850151 | Eh |
| CPCM Dielectric | -0.11551445 | Eh |
| Nuclear Repulsion | 2727.88354666 | Eh |
Report data
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