GENERAL INFO
| Title: | mefentrifluconazole_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207881 |
| 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 | 1.732125 |
| F2 | C19 | 1.343699 |
| F3 | C19 | 1.333550 |
| F4 | C19 | 1.337770 |
| O5 | C10 | 1.403783 |
| O5 | H35 | 0.971166 |
| O6 | C22 | 1.366397 |
| O6 | C18 | 1.361589 |
| N7 | C12 | 1.445474 |
| N7 | N8 | 1.335291 |
| N7 | C20 | 1.331659 |
| N8 | C21 | 1.309915 |
| N9 | C21 | 1.343990 |
| N9 | C20 | 1.313755 |
| C10 | C12 | 1.546642 |
| C10 | C11 | 1.535508 |
| C10 | C13 | 1.525205 |
| C11 | C14 | 1.406160 |
| C11 | C15 | 1.395008 |
| C12 | H28 | 1.092115 |
| C12 | H29 | 1.088115 |
| C13 | H30 | 1.091959 |
| C13 | H32 | 1.090113 |
| C13 | H31 | 1.089158 |
| C14 | C19 | 1.513373 |
| C14 | C16 | 1.394804 |
| C15 | C17 | 1.380080 |
| C15 | H33 | 1.080772 |
| C16 | C18 | 1.383730 |
| C16 | H34 | 1.080656 |
| C17 | C18 | 1.382065 |
| C17 | H36 | 1.082146 |
| C20 | H37 | 1.078647 |
| C21 | H38 | 1.078896 |
| C22 | C23 | 1.389000 |
| C22 | C24 | 1.386440 |
| C23 | C25 | 1.385641 |
| C23 | H39 | 1.082451 |
| C24 | C26 | 1.385718 |
| C24 | H40 | 1.081914 |
| C25 | C27 | 1.386196 |
| C25 | H41 | 1.081414 |
| C26 | C27 | 1.385138 |
| C26 | H42 | 1.081168 |
Solvation input
| CPCM Dielectric | -0.03179913Eh |
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 | -1769.54827407 | Eh |
| Nuclear Repulsion | 2687.19740040 | Eh |
| Electronic Energy | -4456.74567448 | Eh |
| One Electron Energy | -7771.67906317 | Eh |
| Two Electron Energy | 3314.93338869 | Eh |
| Potential Energy | -3533.35081150 | Eh |
| Kinetic Energy | 1763.80253743 | Eh |
| Virial Ratio | 2.00325758 | |
| Dispersion correction | -0.023174333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.26933 | -14.59711 | 0.67222 |
| y | 18.69724 | -17.39121 | 1.30603 |
| z | -16.52209 | 14.13000 | -2.39209 |
| μ [Debye] | 7.13501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54827407 | Eh |
| Final Single Point Energy | -1769.57144841 | |
| CPCM Dielectric | -0.03179913 | Eh |
| Nuclear Repulsion | 2687.1974004 | Eh |
| Dispersion correction | -0.023174333 | Eh |
Report data
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