GENERAL INFO
| Title: | mefentrifluconazole_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207892 |
| 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 | 1.732335 |
| F2 | C19 | 1.334215 |
| F3 | C19 | 1.338075 |
| F4 | C19 | 1.343522 |
| O5 | C10 | 1.400293 |
| O5 | H35 | 0.963439 |
| O6 | C22 | 1.366928 |
| O6 | C18 | 1.360836 |
| N7 | C12 | 1.440888 |
| N7 | C20 | 1.335029 |
| N7 | N8 | 1.334879 |
| N8 | C21 | 1.307931 |
| N9 | C21 | 1.346894 |
| N9 | C20 | 1.311125 |
| C10 | C12 | 1.554709 |
| C10 | C11 | 1.535049 |
| C10 | C13 | 1.526355 |
| C11 | C14 | 1.408537 |
| C11 | C15 | 1.394584 |
| C12 | H29 | 1.090746 |
| C12 | H28 | 1.087701 |
| C13 | H31 | 1.091745 |
| C13 | H30 | 1.089907 |
| C13 | H32 | 1.088518 |
| C14 | C19 | 1.513683 |
| C14 | C16 | 1.391842 |
| C15 | C17 | 1.383326 |
| C15 | H33 | 1.080384 |
| C16 | C18 | 1.384067 |
| C16 | H34 | 1.080590 |
| C17 | C18 | 1.382167 |
| C17 | H36 | 1.082033 |
| C20 | H37 | 1.079008 |
| C21 | H38 | 1.078983 |
| C22 | C24 | 1.388785 |
| C22 | C23 | 1.386690 |
| C23 | C25 | 1.385850 |
| C23 | H39 | 1.082406 |
| C24 | C26 | 1.385760 |
| C24 | H40 | 1.082745 |
| C25 | C27 | 1.385446 |
| C25 | H41 | 1.081614 |
| C26 | C27 | 1.386385 |
| C26 | H42 | 1.081437 |
Solvation input
| CPCM Dielectric | -0.03430859Eh |
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 | -1769.54466253 | Eh |
| Nuclear Repulsion | 2564.43285155 | Eh |
| Electronic Energy | -4333.97751408 | Eh |
| One Electron Energy | -7525.23964614 | Eh |
| Two Electron Energy | 3191.26213206 | Eh |
| Potential Energy | -3533.33019078 | Eh |
| Kinetic Energy | 1763.78552825 | Eh |
| Virial Ratio | 2.00326521 | |
| Dispersion correction | -0.021541614 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.70886 | -7.01120 | -2.30233 |
| y | 20.65719 | -19.99861 | 0.65858 |
| z | -1.86981 | 1.57243 | -0.29738 |
| μ [Debye] | 6.13353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54466253 | Eh |
| Final Single Point Energy | -1769.56620414 | |
| CPCM Dielectric | -0.03430859 | Eh |
| Nuclear Repulsion | 2564.43285155 | Eh |
| Dispersion correction | -0.021541614 | Eh |
Report data
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