GENERAL INFO
| Title: | mefentrifluconazole_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436362 |
| 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 | 1.732557 |
| F2 | C19 | 1.338290 |
| F3 | C19 | 1.343726 |
| F4 | C19 | 1.333788 |
| O5 | H35 | 0.970862 |
| O5 | C10 | 1.401282 |
| O6 | C18 | 1.366389 |
| O6 | C22 | 1.366546 |
| N7 | C20 | 1.332791 |
| N7 | C12 | 1.444809 |
| N7 | N8 | 1.337034 |
| N8 | C21 | 1.309853 |
| N9 | C20 | 1.313470 |
| N9 | C21 | 1.344848 |
| C10 | C12 | 1.549479 |
| C10 | C11 | 1.536763 |
| C10 | C13 | 1.524088 |
| C11 | C15 | 1.395518 |
| C11 | C14 | 1.405564 |
| C12 | H28 | 1.091408 |
| C12 | H29 | 1.087030 |
| C13 | H31 | 1.089331 |
| C13 | H30 | 1.090325 |
| C13 | H32 | 1.091686 |
| C14 | C19 | 1.512289 |
| C14 | C16 | 1.393315 |
| C15 | H33 | 1.082083 |
| C15 | C17 | 1.381328 |
| C16 | C18 | 1.383219 |
| C16 | H34 | 1.081099 |
| C17 | C18 | 1.380101 |
| C17 | H36 | 1.082194 |
| C20 | H37 | 1.078540 |
| C21 | H38 | 1.078812 |
| C22 | C23 | 1.387304 |
| C22 | C24 | 1.389961 |
| C23 | H39 | 1.082344 |
| C23 | C25 | 1.385323 |
| C24 | C26 | 1.385997 |
| C24 | H40 | 1.083005 |
| C25 | H41 | 1.081415 |
| C25 | C27 | 1.385894 |
| C26 | H42 | 1.081473 |
| C26 | C27 | 1.385679 |
Solvation input
| CPCM Dielectric | -0.03064132Eh |
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 | -1769.54597391 | Eh |
| Nuclear Repulsion | 2732.58273122 | Eh |
| Electronic Energy | -4502.12870514 | Eh |
| One Electron Energy | -7862.41729910 | Eh |
| Two Electron Energy | 3360.28859396 | Eh |
| Potential Energy | -3533.34624166 | Eh |
| Kinetic Energy | 1763.80026775 | Eh |
| Virial Ratio | 2.00325757 | |
| Dispersion correction | -0.024498102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.46022 | -12.78696 | 0.67326 |
| y | 17.53617 | -16.03490 | 1.50127 |
| z | -16.84754 | 14.40988 | -2.43766 |
| μ [Debye] | 7.47533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54597391 | Eh |
| Final Single Point Energy | -1769.57047202 | |
| CPCM Dielectric | -0.03064132 | Eh |
| Nuclear Repulsion | 2732.58273122 | Eh |
| Dispersion correction | -0.024498102 | Eh |
Report data
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