GENERAL INFO
| Title: | difenoconazole_RS_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438197 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733471 |
| Cl2 | C27 | 1.732411 |
| O3 | C9 | 1.402855 |
| O3 | C10 | 1.432452 |
| O4 | C9 | 1.394905 |
| O4 | C12 | 1.416648 |
| O5 | C22 | 1.372264 |
| O5 | C19 | 1.365142 |
| N6 | N7 | 1.337197 |
| N6 | C11 | 1.440355 |
| N6 | C20 | 1.334977 |
| N7 | C21 | 1.306744 |
| N8 | C20 | 1.310610 |
| N8 | C21 | 1.346997 |
| C9 | C13 | 1.526446 |
| C9 | C11 | 1.534141 |
| C10 | C14 | 1.513145 |
| C10 | H28 | 1.092526 |
| C10 | C12 | 1.527014 |
| C11 | H30 | 1.090013 |
| C11 | H29 | 1.087245 |
| C12 | H32 | 1.094972 |
| C12 | H31 | 1.089252 |
| C13 | C16 | 1.391355 |
| C13 | C15 | 1.393064 |
| C14 | H35 | 1.090280 |
| C14 | H33 | 1.091467 |
| C14 | H34 | 1.090246 |
| C15 | C17 | 1.384135 |
| C16 | C18 | 1.384327 |
| C16 | H36 | 1.080330 |
| C17 | H37 | 1.081835 |
| C17 | C19 | 1.386651 |
| C18 | C19 | 1.386259 |
| C18 | H38 | 1.081537 |
| C20 | H39 | 1.078016 |
| C21 | H40 | 1.078695 |
| C22 | C23 | 1.388628 |
| C22 | C24 | 1.386619 |
| C23 | C25 | 1.385251 |
| C23 | H41 | 1.082484 |
| C24 | H42 | 1.082191 |
| C24 | C26 | 1.386417 |
| C25 | H43 | 1.081183 |
| C25 | C27 | 1.386905 |
| C26 | H44 | 1.081446 |
| C26 | C27 | 1.385404 |
Solvation input
| CPCM Dielectric | -0.03298291Eh |
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 | -2044.68728128 | Eh |
| Nuclear Repulsion | 2759.23264840 | Eh |
| Electronic Energy | -4803.91992968 | Eh |
| One Electron Energy | -8289.55128042 | Eh |
| Two Electron Energy | 3485.63135074 | Eh |
| Potential Energy | -4083.38040571 | Eh |
| Kinetic Energy | 2038.69312443 | Eh |
| Virial Ratio | 2.00294020 | |
| Dispersion correction | -0.025406839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.10079 | -24.80277 | 1.29802 |
| y | -0.33309 | 1.92791 | 1.59482 |
| z | -9.50405 | 8.21208 | -1.29197 |
| μ [Debye] | 6.17269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68728128 | Eh |
| Final Single Point Energy | -2044.71268812 | |
| CPCM Dielectric | -0.03298291 | Eh |
| Nuclear Repulsion | 2759.2326484 | Eh |
| Dispersion correction | -0.025406839 | Eh |
Report data
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