GENERAL INFO
| Title: | mefentrifluconazole_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207853 |
| 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 | 1.732193 |
| F2 | C19 | 1.343617 |
| F3 | C19 | 1.334414 |
| F4 | C19 | 1.338353 |
| O5 | C10 | 1.405975 |
| O5 | H35 | 0.970914 |
| O6 | C18 | 1.370716 |
| O6 | C22 | 1.369670 |
| N7 | C12 | 1.445205 |
| N7 | N8 | 1.338447 |
| N7 | C20 | 1.331372 |
| N8 | C21 | 1.309249 |
| N9 | C21 | 1.343674 |
| N9 | C20 | 1.313399 |
| C10 | C12 | 1.547871 |
| C10 | C11 | 1.534992 |
| C10 | C13 | 1.523651 |
| C11 | C14 | 1.403795 |
| C11 | C15 | 1.396627 |
| C12 | H28 | 1.090400 |
| C12 | H29 | 1.086710 |
| C13 | H30 | 1.091311 |
| C13 | H31 | 1.089378 |
| C13 | H32 | 1.089177 |
| C14 | C19 | 1.511157 |
| C14 | C16 | 1.395723 |
| C15 | C17 | 1.379191 |
| C15 | H33 | 1.081236 |
| C16 | C18 | 1.379370 |
| C16 | H34 | 1.080542 |
| C17 | C18 | 1.383180 |
| C17 | H36 | 1.082118 |
| C20 | H37 | 1.078240 |
| C21 | H38 | 1.078389 |
| C22 | C23 | 1.389447 |
| C22 | C24 | 1.387953 |
| C23 | C25 | 1.386213 |
| C23 | H39 | 1.082032 |
| C24 | C26 | 1.385041 |
| C24 | H40 | 1.082000 |
| C25 | C27 | 1.385110 |
| C25 | H41 | 1.081203 |
| C26 | C27 | 1.386066 |
| C26 | H42 | 1.081149 |
Solvation input
| CPCM Dielectric | -0.03607494Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53698300 | Eh |
| Nuclear Repulsion | 2704.56668070 | Eh |
| Electronic Energy | -4474.10366370 | Eh |
| One Electron Energy | -7806.15938687 | Eh |
| Two Electron Energy | 3332.05572317 | Eh |
| Potential Energy | -3533.34452673 | Eh |
| Kinetic Energy | 1763.80754373 | Eh |
| Virial Ratio | 2.00324834 | |
| Dispersion correction | -0.024244521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.15376 | -6.51373 | -0.35998 |
| y | 14.77601 | -13.47403 | 1.30198 |
| z | -13.75779 | 11.37956 | -2.37823 |
| μ [Debye] | 6.95206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.536983 | Eh |
| Final Single Point Energy | -1769.56122752 | |
| CPCM Dielectric | -0.03607494 | Eh |
| Nuclear Repulsion | 2704.5666807 | Eh |
| Dispersion correction | -0.024244521 | Eh |
Report data
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