GENERAL INFO
| Title: | mefentrifluconazole_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207904 |
| 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 | 1.731922 |
| F2 | C19 | 1.343764 |
| F3 | C19 | 1.335074 |
| F4 | C19 | 1.335716 |
| O5 | C10 | 1.404841 |
| O5 | H35 | 0.962858 |
| O6 | C22 | 1.367012 |
| O6 | C18 | 1.360225 |
| N7 | C12 | 1.442159 |
| N7 | C20 | 1.335953 |
| N7 | N8 | 1.335277 |
| N8 | C21 | 1.308752 |
| N9 | C21 | 1.347004 |
| N9 | C20 | 1.311263 |
| C10 | C12 | 1.548906 |
| C10 | C11 | 1.529831 |
| C10 | C13 | 1.529593 |
| C11 | C14 | 1.410248 |
| C11 | C15 | 1.393002 |
| C12 | H28 | 1.089067 |
| C12 | H29 | 1.087409 |
| C13 | H31 | 1.092004 |
| C13 | H32 | 1.090313 |
| C13 | H30 | 1.087947 |
| C14 | C19 | 1.514796 |
| C14 | C16 | 1.391257 |
| C15 | C17 | 1.384051 |
| C15 | H33 | 1.079868 |
| C16 | C18 | 1.384951 |
| C16 | H34 | 1.080505 |
| C17 | C18 | 1.381815 |
| C17 | H36 | 1.082114 |
| C20 | H37 | 1.078813 |
| C21 | H38 | 1.079084 |
| C22 | C24 | 1.388775 |
| C22 | C23 | 1.387029 |
| C23 | C25 | 1.385533 |
| C23 | H39 | 1.082375 |
| C24 | C26 | 1.386028 |
| C24 | H40 | 1.082606 |
| C25 | C27 | 1.385723 |
| C25 | H41 | 1.081502 |
| C26 | C27 | 1.386249 |
| C26 | H42 | 1.081538 |
Solvation input
| CPCM Dielectric | -0.03011954Eh |
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 | -1769.54525165 | Eh |
| Nuclear Repulsion | 2576.07930948 | Eh |
| Electronic Energy | -4345.62456113 | Eh |
| One Electron Energy | -7548.60284062 | Eh |
| Two Electron Energy | 3202.97827949 | Eh |
| Potential Energy | -3533.33236227 | Eh |
| Kinetic Energy | 1763.78711062 | Eh |
| Virial Ratio | 2.00326465 | |
| Dispersion correction | -0.021823933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.09163 | -7.44336 | -1.35172 |
| y | 19.12426 | -18.85979 | 0.26447 |
| z | -8.37135 | 7.52984 | -0.84150 |
| μ [Debye] | 4.10265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54525165 | Eh |
| Final Single Point Energy | -1769.56707558 | |
| CPCM Dielectric | -0.03011954 | Eh |
| Nuclear Repulsion | 2576.07930948 | Eh |
| Dispersion correction | -0.021823933 | Eh |
Report data
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