GENERAL INFO
| Title: | epoxiconazole_RS_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209701 |
| 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 | 1.735312 |
| F2 | C21 | 1.341735 |
| O3 | C7 | 1.416209 |
| O3 | C8 | 1.412502 |
| N4 | C9 | 1.444261 |
| N4 | C18 | 1.335101 |
| N4 | N5 | 1.333401 |
| N5 | C23 | 1.308228 |
| N6 | C23 | 1.347104 |
| N6 | C18 | 1.311244 |
| C7 | C9 | 1.512683 |
| C7 | C10 | 1.492321 |
| C7 | C8 | 1.469479 |
| C8 | C11 | 1.485621 |
| C8 | H24 | 1.089739 |
| C9 | H25 | 1.089403 |
| C9 | H26 | 1.088469 |
| C10 | C12 | 1.392616 |
| C10 | C13 | 1.389861 |
| C11 | C14 | 1.390615 |
| C11 | C15 | 1.390064 |
| C12 | C16 | 1.384829 |
| C12 | H27 | 1.082470 |
| C13 | C17 | 1.387825 |
| C13 | H28 | 1.081557 |
| C14 | C19 | 1.384330 |
| C15 | C20 | 1.386852 |
| C15 | H29 | 1.082210 |
| C16 | C21 | 1.381724 |
| C16 | H30 | 1.082001 |
| C17 | C21 | 1.379424 |
| C17 | H31 | 1.082112 |
| C18 | H32 | 1.078990 |
| C19 | C22 | 1.387213 |
| C19 | H33 | 1.081572 |
| C20 | C22 | 1.387280 |
| C20 | H34 | 1.081733 |
| C22 | H35 | 1.081796 |
| C23 | H36 | 1.078952 |
Solvation input
| CPCM Dielectric | -0.02500052Eh |
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 | -1455.23069182 | Eh |
| Nuclear Repulsion | 2012.87634247 | Eh |
| Electronic Energy | -3468.10703429 | Eh |
| One Electron Energy | -5990.48065759 | Eh |
| Two Electron Energy | 2522.37362330 | Eh |
| Potential Energy | -2905.77311809 | Eh |
| Kinetic Energy | 1450.54242627 | Eh |
| Virial Ratio | 2.00323208 | |
| Dispersion correction | -0.019691604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.34897 | 9.30241 | -2.04656 |
| y | 1.70720 | -0.32173 | 1.38547 |
| z | -6.74268 | 7.66540 | 0.92273 |
| μ [Debye] | 6.70542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23069182 | Eh |
| Final Single Point Energy | -1455.25038342 | |
| CPCM Dielectric | -0.02500052 | Eh |
| Nuclear Repulsion | 2012.87634247 | Eh |
| Dispersion correction | -0.019691604 | Eh |
Report data
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