GENERAL INFO
| Title: | mefentrifluconazole_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207924 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732181 |
| F2 | C19 | 1.336637 |
| F3 | C19 | 1.336363 |
| F4 | C19 | 1.343116 |
| O5 | C10 | 1.406471 |
| O5 | H35 | 0.963550 |
| O6 | C22 | 1.367236 |
| O6 | C18 | 1.361427 |
| N7 | C12 | 1.439837 |
| N7 | C20 | 1.335142 |
| N7 | N8 | 1.334513 |
| N8 | C21 | 1.309434 |
| N9 | C21 | 1.346810 |
| N9 | C20 | 1.310807 |
| C10 | C12 | 1.549468 |
| C10 | C11 | 1.534048 |
| C10 | C13 | 1.531290 |
| C11 | C14 | 1.408849 |
| C11 | C15 | 1.394990 |
| C12 | H29 | 1.090255 |
| C12 | H28 | 1.086768 |
| C13 | H32 | 1.091641 |
| C13 | H31 | 1.090785 |
| C13 | H30 | 1.087330 |
| C14 | C19 | 1.513265 |
| C14 | C16 | 1.393863 |
| C15 | C17 | 1.380835 |
| C15 | H33 | 1.079194 |
| C16 | C18 | 1.384775 |
| C16 | H34 | 1.080195 |
| C17 | C18 | 1.380762 |
| C17 | H36 | 1.082356 |
| C20 | H37 | 1.079170 |
| C21 | H38 | 1.079085 |
| C22 | C23 | 1.389182 |
| C22 | C24 | 1.386578 |
| C23 | C25 | 1.385551 |
| C23 | H39 | 1.082717 |
| C24 | C26 | 1.385859 |
| C24 | H40 | 1.082441 |
| C25 | C27 | 1.386363 |
| C25 | H41 | 1.081442 |
| C26 | C27 | 1.385611 |
| C26 | H42 | 1.081553 |
Solvation input
| CPCM Dielectric | -0.02877829Eh |
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 | -1769.54504000 | Eh |
| Nuclear Repulsion | 2698.83935526 | Eh |
| Electronic Energy | -4468.38439526 | Eh |
| One Electron Energy | -7794.52497065 | Eh |
| Two Electron Energy | 3326.14057538 | Eh |
| Potential Energy | -3533.33714671 | Eh |
| Kinetic Energy | 1763.79210671 | Eh |
| Virial Ratio | 2.00326168 | |
| Dispersion correction | -0.024162531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.02521 | -14.08528 | 0.93992 |
| y | 18.97591 | -19.15669 | -0.18078 |
| z | -15.53567 | 14.17849 | -1.35718 |
| μ [Debye] | 4.22128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54504 | Eh |
| Final Single Point Energy | -1769.56920253 | |
| CPCM Dielectric | -0.02877829 | Eh |
| Nuclear Repulsion | 2698.83935526 | Eh |
| Dispersion correction | -0.024162531 | Eh |
Report data
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