GENERAL INFO
| Title: | mefentrifluconazole_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207909 |
| 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 | 1.732677 |
| F2 | C19 | 1.343772 |
| F3 | C19 | 1.334039 |
| F4 | C19 | 1.338455 |
| O5 | C10 | 1.402132 |
| O5 | H35 | 0.970721 |
| O6 | C22 | 1.366342 |
| O6 | C18 | 1.364917 |
| N7 | C12 | 1.444503 |
| N7 | N8 | 1.336428 |
| N7 | C20 | 1.332471 |
| N8 | C21 | 1.310108 |
| N9 | C21 | 1.344754 |
| N9 | C20 | 1.313381 |
| C10 | C12 | 1.549726 |
| C10 | C11 | 1.535134 |
| C10 | C13 | 1.524290 |
| C11 | C14 | 1.404325 |
| C11 | C15 | 1.395966 |
| C12 | H28 | 1.091170 |
| C12 | H29 | 1.087297 |
| C13 | H31 | 1.091753 |
| C13 | H32 | 1.089631 |
| C13 | H30 | 1.089565 |
| C14 | C19 | 1.512452 |
| C14 | C16 | 1.395127 |
| C15 | C17 | 1.379523 |
| C15 | H33 | 1.081611 |
| C16 | C18 | 1.380764 |
| C16 | H34 | 1.080874 |
| C17 | C18 | 1.383754 |
| C17 | H36 | 1.082424 |
| C20 | H37 | 1.078710 |
| C21 | H38 | 1.078806 |
| C22 | C24 | 1.390229 |
| C22 | C23 | 1.387658 |
| C23 | C25 | 1.385491 |
| C23 | H39 | 1.082663 |
| C24 | C26 | 1.386016 |
| C24 | H40 | 1.082822 |
| C25 | C27 | 1.386152 |
| C25 | H41 | 1.081510 |
| C26 | C27 | 1.385790 |
| C26 | H42 | 1.081742 |
Solvation input
| CPCM Dielectric | -0.03068336Eh |
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 | -1769.54680166 | Eh |
| Nuclear Repulsion | 2701.85779430 | Eh |
| Electronic Energy | -4471.40459596 | Eh |
| One Electron Energy | -7800.76529954 | Eh |
| Two Electron Energy | 3329.36070358 | Eh |
| Potential Energy | -3533.34131541 | Eh |
| Kinetic Energy | 1763.79451375 | Eh |
| Virial Ratio | 2.00326131 | |
| Dispersion correction | -0.024172701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.84039 | -6.23612 | -0.39573 |
| y | 14.68927 | -13.44847 | 1.24080 |
| z | -13.45238 | 11.26382 | -2.18856 |
| μ [Debye] | 6.47335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54680166 | Eh |
| Final Single Point Energy | -1769.57097436 | |
| CPCM Dielectric | -0.03068336 | Eh |
| Nuclear Repulsion | 2701.8577943 | Eh |
| Dispersion correction | -0.024172701 | Eh |
Report data
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