GENERAL INFO
| Title: | mefentrifluconazole_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436378 |
| 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 | 1.731796 |
| F2 | C19 | 1.343391 |
| F3 | C19 | 1.333813 |
| F4 | C19 | 1.338139 |
| O5 | H35 | 0.963852 |
| O5 | C10 | 1.399430 |
| O6 | C18 | 1.361784 |
| O6 | C22 | 1.366919 |
| N7 | N8 | 1.334719 |
| N7 | C20 | 1.335395 |
| N7 | C12 | 1.441386 |
| N8 | C21 | 1.307668 |
| N9 | C21 | 1.347321 |
| N9 | C20 | 1.310749 |
| C10 | C11 | 1.535282 |
| C10 | C13 | 1.526112 |
| C10 | C12 | 1.553775 |
| C11 | C14 | 1.407661 |
| C11 | C15 | 1.395245 |
| C12 | H29 | 1.090724 |
| C12 | H28 | 1.087049 |
| C13 | H32 | 1.089915 |
| C13 | H31 | 1.088783 |
| C13 | H30 | 1.091311 |
| C14 | C19 | 1.513690 |
| C14 | C16 | 1.392879 |
| C15 | H33 | 1.080602 |
| C15 | C17 | 1.382292 |
| C16 | C18 | 1.382996 |
| C16 | H34 | 1.080499 |
| C17 | H36 | 1.082092 |
| C17 | C18 | 1.382927 |
| C20 | H37 | 1.078920 |
| C21 | H38 | 1.078775 |
| C22 | C24 | 1.388975 |
| C22 | C23 | 1.386754 |
| C23 | H39 | 1.082270 |
| C23 | C25 | 1.385673 |
| C24 | H40 | 1.082488 |
| C24 | C26 | 1.385544 |
| C25 | H41 | 1.081321 |
| C25 | C27 | 1.385528 |
| C26 | H42 | 1.081531 |
| C26 | C27 | 1.386185 |
Solvation input
| CPCM Dielectric | -0.03461917Eh |
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 | -1769.54476172 | Eh |
| Nuclear Repulsion | 2569.82204748 | Eh |
| Electronic Energy | -4339.36680919 | Eh |
| One Electron Energy | -7535.99048348 | Eh |
| Two Electron Energy | 3196.62367429 | Eh |
| Potential Energy | -3533.33803370 | Eh |
| Kinetic Energy | 1763.79327199 | Eh |
| Virial Ratio | 2.00326086 | |
| Dispersion correction | -0.021591395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.88949 | -7.93020 | -2.04071 |
| y | 19.00121 | -18.53820 | 0.46301 |
| z | -8.14124 | 6.92198 | -1.21926 |
| μ [Debye] | 6.15592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54476172 | Eh |
| Final Single Point Energy | -1769.56635311 | |
| CPCM Dielectric | -0.03461917 | Eh |
| Nuclear Repulsion | 2569.82204748 | Eh |
| Dispersion correction | -0.021591395 | Eh |
Report data
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