GENERAL INFO
| Title: | mefentrifluconazole_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436354 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732307 |
| F2 | C19 | 1.345317 |
| F3 | C19 | 1.334631 |
| F4 | C19 | 1.335113 |
| O5 | H35 | 0.969925 |
| O5 | C10 | 1.403294 |
| O6 | C22 | 1.366307 |
| O6 | C18 | 1.361315 |
| N7 | C20 | 1.332097 |
| N7 | N8 | 1.336366 |
| N7 | C12 | 1.445543 |
| N8 | C21 | 1.310676 |
| N9 | C21 | 1.344080 |
| N9 | C20 | 1.313389 |
| C10 | C12 | 1.544953 |
| C10 | C13 | 1.534101 |
| C10 | C11 | 1.529990 |
| C11 | C15 | 1.393946 |
| C11 | C14 | 1.408170 |
| C12 | H28 | 1.088985 |
| C12 | H29 | 1.088876 |
| C13 | H32 | 1.090582 |
| C13 | H31 | 1.091359 |
| C13 | H30 | 1.089591 |
| C14 | C19 | 1.514842 |
| C14 | C16 | 1.392945 |
| C15 | C17 | 1.382132 |
| C15 | H33 | 1.080147 |
| C16 | H34 | 1.080615 |
| C16 | C18 | 1.383494 |
| C17 | C18 | 1.382850 |
| C17 | H36 | 1.081964 |
| C20 | H37 | 1.078774 |
| C21 | H38 | 1.078838 |
| C22 | C24 | 1.388705 |
| C22 | C23 | 1.386626 |
| C23 | H39 | 1.082038 |
| C23 | C25 | 1.385641 |
| C24 | H40 | 1.082242 |
| C24 | C26 | 1.385795 |
| C25 | C27 | 1.385241 |
| C25 | H41 | 1.081251 |
| C26 | H42 | 1.081258 |
| C26 | C27 | 1.385909 |
Solvation input
| CPCM Dielectric | -0.03077162Eh |
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 | -1769.54753972 | Eh |
| Nuclear Repulsion | 2572.97672016 | Eh |
| Electronic Energy | -4342.52425989 | Eh |
| One Electron Energy | -7542.76303037 | Eh |
| Two Electron Energy | 3200.23877049 | Eh |
| Potential Energy | -3533.34340284 | Eh |
| Kinetic Energy | 1763.79586312 | Eh |
| Virial Ratio | 2.00326097 | |
| Dispersion correction | -0.021631645 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.84381 | -5.48745 | -1.64364 |
| y | 22.23079 | -21.05884 | 1.17195 |
| z | 0.46729 | 0.30749 | 0.77478 |
| μ [Debye] | 5.49599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54753972 | Eh |
| Final Single Point Energy | -1769.56917137 | |
| CPCM Dielectric | -0.03077162 | Eh |
| Nuclear Repulsion | 2572.97672016 | Eh |
| Dispersion correction | -0.021631645 | Eh |
Report data
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