GENERAL INFO
| Title: | epoxiconazole_RS_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437994 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.737397 |
| F2 | C21 | 1.341643 |
| O3 | C8 | 1.415477 |
| O3 | C7 | 1.408103 |
| N4 | N5 | 1.334367 |
| N4 | C18 | 1.337237 |
| N4 | C9 | 1.437454 |
| N5 | C23 | 1.308192 |
| N6 | C18 | 1.308742 |
| N6 | C23 | 1.348843 |
| C7 | C8 | 1.469892 |
| C7 | C10 | 1.496238 |
| C7 | C9 | 1.518841 |
| C8 | H24 | 1.090917 |
| C8 | C11 | 1.485492 |
| C9 | H25 | 1.090469 |
| C9 | H26 | 1.092116 |
| C10 | C12 | 1.389799 |
| C10 | C13 | 1.392111 |
| C11 | C14 | 1.390199 |
| C11 | C15 | 1.389996 |
| C12 | C16 | 1.387388 |
| C12 | H27 | 1.081768 |
| C13 | C17 | 1.385712 |
| C13 | H28 | 1.082805 |
| C14 | C19 | 1.384655 |
| C15 | H29 | 1.082071 |
| C15 | C20 | 1.386786 |
| C16 | C21 | 1.380317 |
| C16 | H30 | 1.082110 |
| C17 | H31 | 1.081958 |
| C17 | C21 | 1.381520 |
| C18 | H32 | 1.078668 |
| C19 | C22 | 1.387080 |
| C19 | H33 | 1.081914 |
| C20 | H34 | 1.081937 |
| C20 | C22 | 1.386937 |
| C22 | H35 | 1.082860 |
| C23 | H36 | 1.079155 |
Solvation input
| CPCM Dielectric | -0.02708239Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1455.22643249 | Eh |
| Nuclear Repulsion | 2058.05040254 | Eh |
| Electronic Energy | -3513.27683503 | Eh |
| One Electron Energy | -6081.11391918 | Eh |
| Two Electron Energy | 2567.83708415 | Eh |
| Potential Energy | -2905.75148562 | Eh |
| Kinetic Energy | 1450.52505313 | Eh |
| Virial Ratio | 2.00324116 | |
| Dispersion correction | -0.022122198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.78170 | 9.79747 | 0.01578 |
| y | -1.09073 | 0.94066 | -0.15007 |
| z | -6.53151 | 7.47959 | 0.94809 |
| μ [Debye] | 2.44018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.22643249 | Eh |
| Final Single Point Energy | -1455.24855469 | |
| CPCM Dielectric | -0.02708239 | Eh |
| Nuclear Repulsion | 2058.05040254 | Eh |
| Dispersion correction | -0.022122198 | Eh |
Report data
This HTML file
