GENERAL INFO
| Title: | epoxiconazole_RS_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209702 |
| 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 | 1.734683 |
| F2 | C21 | 1.341697 |
| O3 | C7 | 1.414641 |
| O3 | C8 | 1.412188 |
| N4 | C9 | 1.441933 |
| N4 | C18 | 1.337151 |
| N4 | N5 | 1.334154 |
| N5 | C23 | 1.307817 |
| N6 | C23 | 1.348172 |
| N6 | C18 | 1.309486 |
| C7 | C9 | 1.518811 |
| C7 | C10 | 1.491404 |
| C7 | C8 | 1.471559 |
| C8 | C11 | 1.485316 |
| C8 | H24 | 1.089439 |
| C9 | H25 | 1.090197 |
| C9 | H26 | 1.089081 |
| C10 | C12 | 1.390614 |
| C10 | C13 | 1.389299 |
| C11 | C14 | 1.392144 |
| C11 | C15 | 1.391239 |
| C12 | C16 | 1.386319 |
| C12 | H27 | 1.082915 |
| C13 | C17 | 1.386188 |
| C13 | H28 | 1.082443 |
| C14 | C19 | 1.384741 |
| C15 | C20 | 1.386646 |
| C15 | H29 | 1.082111 |
| C16 | C21 | 1.381421 |
| C16 | H30 | 1.082099 |
| C17 | C21 | 1.380725 |
| C17 | H31 | 1.082032 |
| C18 | H32 | 1.079164 |
| C19 | C22 | 1.386886 |
| C19 | H33 | 1.081614 |
| C20 | C22 | 1.386713 |
| C20 | H34 | 1.081700 |
| C22 | H35 | 1.081761 |
| C23 | H36 | 1.078876 |
Solvation input
| CPCM Dielectric | -0.02582794Eh |
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 | -1455.22879690 | Eh |
| Nuclear Repulsion | 2050.67651090 | Eh |
| Electronic Energy | -3505.90530780 | Eh |
| One Electron Energy | -6066.18482633 | Eh |
| Two Electron Energy | 2560.27951853 | Eh |
| Potential Energy | -2905.76690715 | Eh |
| Kinetic Energy | 1450.53811025 | Eh |
| Virial Ratio | 2.00323376 | |
| Dispersion correction | -0.021342127 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.86332 | 8.29108 | -1.57224 |
| y | 4.31254 | -2.89352 | 1.41902 |
| z | -8.75709 | 8.20353 | -0.55356 |
| μ [Debye] | 5.56416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.2287969 | Eh |
| Final Single Point Energy | -1455.25013902 | |
| CPCM Dielectric | -0.02582794 | Eh |
| Nuclear Repulsion | 2050.6765109 | Eh |
| Dispersion correction | -0.021342127 | Eh |
Report data
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