GENERAL INFO
| Title: | difenoconazole_RR_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466397 |
| 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 | 1.734786 |
| Cl2 | C27 | 1.732026 |
| O3 | C9 | 1.400359 |
| O3 | C10 | 1.435367 |
| O4 | C9 | 1.394709 |
| O4 | C12 | 1.417888 |
| O5 | C19 | 1.361977 |
| O5 | C22 | 1.375099 |
| N6 | C11 | 1.447637 |
| N6 | N7 | 1.345902 |
| N6 | C20 | 1.314176 |
| N7 | C21 | 1.293361 |
| N8 | C21 | 1.355871 |
| N8 | C20 | 1.324658 |
| N8 | H45 | 1.014043 |
| C9 | C11 | 1.536139 |
| C9 | C13 | 1.525951 |
| C10 | C14 | 1.508367 |
| C10 | H28 | 1.093914 |
| C10 | C12 | 1.523138 |
| C11 | H30 | 1.088817 |
| C11 | H29 | 1.086748 |
| C12 | H31 | 1.088377 |
| C12 | H32 | 1.096192 |
| C13 | C15 | 1.393477 |
| C13 | C16 | 1.392891 |
| C14 | H34 | 1.090640 |
| C14 | H35 | 1.090657 |
| C14 | H33 | 1.089714 |
| C15 | C17 | 1.385534 |
| C16 | H36 | 1.080351 |
| C16 | C18 | 1.382269 |
| C17 | H37 | 1.081734 |
| C17 | C19 | 1.387500 |
| C18 | C19 | 1.386303 |
| C18 | H38 | 1.081951 |
| C20 | H39 | 1.077592 |
| C21 | H40 | 1.076811 |
| C22 | C23 | 1.384597 |
| C22 | C24 | 1.388323 |
| C23 | H41 | 1.082121 |
| C23 | C25 | 1.386886 |
| C24 | H42 | 1.082444 |
| C24 | C26 | 1.384844 |
| C25 | C27 | 1.385209 |
| C25 | H43 | 1.081206 |
| C26 | C27 | 1.386767 |
| C26 | H44 | 1.081305 |
Solvation input
| CPCM Dielectric | -0.11979895Eh |
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 | -2045.14254282 | Eh |
| Nuclear Repulsion | 2787.10400168 | Eh |
| Electronic Energy | -4832.24654450 | Eh |
| One Electron Energy | -8322.23404443 | Eh |
| Two Electron Energy | 3489.98749994 | Eh |
| Potential Energy | -4084.16648335 | Eh |
| Kinetic Energy | 2039.02394053 | Eh |
| Virial Ratio | 2.00300075 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.86272 | 22.71879 | -9.14393 |
| y | -6.13469 | 9.12156 | 2.98687 |
| z | -15.66189 | 13.77791 | -1.88397 |
| μ [Debye] | 24.91509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14254282 | Eh |
| Dispersion correction | -0.02580604 | Eh |
| Final Single Point Energy | -2045.16834886 | Eh |
| CPCM Dielectric | -0.11979895 | Eh |
| Nuclear Repulsion | 2787.10400168 | Eh |
Report data
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