GENERAL INFO
| Title: | epoxiconazole_RR_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209740 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.736991 |
| F2 | C21 | 1.341575 |
| O3 | C8 | 1.413305 |
| O3 | C7 | 1.409973 |
| N4 | C9 | 1.439319 |
| N4 | C18 | 1.336410 |
| N4 | N5 | 1.334254 |
| N5 | C23 | 1.308276 |
| N6 | C23 | 1.348276 |
| N6 | C18 | 1.309889 |
| C7 | C9 | 1.516287 |
| C7 | C10 | 1.492739 |
| C7 | C8 | 1.471704 |
| C8 | C11 | 1.483923 |
| C8 | H24 | 1.088898 |
| C9 | H26 | 1.090939 |
| C9 | H25 | 1.089518 |
| C10 | C12 | 1.391624 |
| C10 | C13 | 1.388764 |
| C11 | C14 | 1.390310 |
| C11 | C15 | 1.389554 |
| C12 | C16 | 1.385043 |
| C12 | H27 | 1.083243 |
| C13 | C17 | 1.387686 |
| C13 | H28 | 1.081844 |
| C14 | C19 | 1.384326 |
| C15 | C20 | 1.386593 |
| C15 | H29 | 1.081713 |
| C16 | C21 | 1.381684 |
| C16 | H30 | 1.081972 |
| C17 | C21 | 1.380186 |
| C17 | H31 | 1.082105 |
| C18 | H32 | 1.079221 |
| C19 | C22 | 1.387013 |
| C19 | H33 | 1.081609 |
| C20 | C22 | 1.387088 |
| C20 | H34 | 1.081830 |
| C22 | H35 | 1.081868 |
| C23 | H36 | 1.078994 |
Solvation input
| CPCM Dielectric | -0.02831693Eh |
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 | -1455.23062546 | Eh |
| Nuclear Repulsion | 2039.13277992 | Eh |
| Electronic Energy | -3494.36340538 | Eh |
| One Electron Energy | -6043.00493752 | Eh |
| Two Electron Energy | 2548.64153214 | Eh |
| Potential Energy | -2905.76920089 | Eh |
| Kinetic Energy | 1450.53857543 | Eh |
| Virial Ratio | 2.00323470 | |
| Dispersion correction | -0.020281717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23791 | -1.76283 | -1.52492 |
| y | -0.98093 | 1.09724 | 0.11631 |
| z | -5.68076 | 6.36145 | 0.68069 |
| μ [Debye] | 4.25495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23062546 | Eh |
| Final Single Point Energy | -1455.25090717 | |
| CPCM Dielectric | -0.02831693 | Eh |
| Nuclear Repulsion | 2039.13277992 | Eh |
| Dispersion correction | -0.020281717 | Eh |
Report data
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