GENERAL INFO
| Title: | mefentrifluconazole_CONF159_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207835 |
| 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 | 1.732144 |
| F2 | C19 | 1.336554 |
| F3 | C19 | 1.335215 |
| F4 | C19 | 1.344210 |
| O5 | C10 | 1.405734 |
| O5 | H35 | 0.962231 |
| O6 | C22 | 1.371679 |
| O6 | C18 | 1.366581 |
| N7 | C12 | 1.441211 |
| N7 | N8 | 1.337530 |
| N7 | C20 | 1.332839 |
| N8 | C21 | 1.307459 |
| N9 | C21 | 1.345607 |
| N9 | C20 | 1.311160 |
| C10 | C12 | 1.553061 |
| C10 | C11 | 1.529759 |
| C10 | C13 | 1.527328 |
| C11 | C14 | 1.407090 |
| C11 | C15 | 1.395082 |
| C12 | H29 | 1.089942 |
| C12 | H28 | 1.086237 |
| C13 | H32 | 1.091252 |
| C13 | H31 | 1.089586 |
| C13 | H30 | 1.089039 |
| C14 | C19 | 1.512955 |
| C14 | C16 | 1.393290 |
| C15 | C17 | 1.381945 |
| C15 | H33 | 1.080238 |
| C16 | C18 | 1.382524 |
| C16 | H34 | 1.080367 |
| C17 | C18 | 1.382480 |
| C17 | H36 | 1.081810 |
| C20 | H37 | 1.077833 |
| C21 | H38 | 1.078699 |
| C22 | C23 | 1.388695 |
| C22 | C24 | 1.386265 |
| C23 | C25 | 1.385583 |
| C23 | H39 | 1.082260 |
| C24 | C26 | 1.386093 |
| C24 | H40 | 1.081977 |
| C25 | C27 | 1.386276 |
| C25 | H41 | 1.081176 |
| C26 | C27 | 1.385403 |
| C26 | H42 | 1.081158 |
Solvation input
| CPCM Dielectric | -0.03579168Eh |
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 | -1769.53518030 | Eh |
| Nuclear Repulsion | 2571.58321175 | Eh |
| Electronic Energy | -4341.11839204 | Eh |
| One Electron Energy | -7539.55528832 | Eh |
| Two Electron Energy | 3198.43689627 | Eh |
| Potential Energy | -3533.34114994 | Eh |
| Kinetic Energy | 1763.80596964 | Eh |
| Virial Ratio | 2.00324821 | |
| Dispersion correction | -0.021736316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.75227 | -7.96485 | -1.21259 |
| y | 18.54567 | -18.50242 | 0.04325 |
| z | -7.63145 | 6.60547 | -1.02598 |
| μ [Debye] | 4.03888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5351803 | Eh |
| Final Single Point Energy | -1769.55691661 | |
| CPCM Dielectric | -0.03579168 | Eh |
| Nuclear Repulsion | 2571.58321175 | Eh |
| Dispersion correction | -0.021736316 | Eh |
Report data
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