GENERAL INFO
| Title: | mefentrifluconazole_CONF201_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207829 |
| 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 | 1.732297 |
| F2 | C19 | 1.342752 |
| F3 | C19 | 1.334265 |
| F4 | C19 | 1.338834 |
| O5 | C10 | 1.403359 |
| O5 | H35 | 0.963866 |
| O6 | C22 | 1.370252 |
| O6 | C18 | 1.365662 |
| N7 | C12 | 1.441597 |
| N7 | N8 | 1.335694 |
| N7 | C20 | 1.333146 |
| N8 | C21 | 1.307116 |
| N9 | C21 | 1.345630 |
| N9 | C20 | 1.310870 |
| C10 | C12 | 1.552498 |
| C10 | C11 | 1.535214 |
| C10 | C13 | 1.525562 |
| C11 | C14 | 1.407812 |
| C11 | C15 | 1.395227 |
| C12 | H29 | 1.090028 |
| C12 | H28 | 1.086941 |
| C13 | H30 | 1.091687 |
| C13 | H32 | 1.089479 |
| C13 | H31 | 1.088556 |
| C14 | C19 | 1.512191 |
| C14 | C16 | 1.392479 |
| C15 | C17 | 1.382761 |
| C15 | H33 | 1.080006 |
| C16 | C18 | 1.382864 |
| C16 | H34 | 1.080268 |
| C17 | C18 | 1.382150 |
| C17 | H36 | 1.081812 |
| C20 | H37 | 1.078564 |
| C21 | H38 | 1.078571 |
| C22 | C23 | 1.388464 |
| C22 | C24 | 1.387076 |
| C23 | C25 | 1.386220 |
| C23 | H39 | 1.082166 |
| C24 | C26 | 1.385364 |
| C24 | H40 | 1.081974 |
| C25 | C27 | 1.385877 |
| C25 | H41 | 1.081130 |
| C26 | C27 | 1.385690 |
| C26 | H42 | 1.081248 |
Solvation input
| CPCM Dielectric | -0.04045179Eh |
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 | -1769.53539217 | Eh |
| Nuclear Repulsion | 2563.78450266 | Eh |
| Electronic Energy | -4333.31989483 | Eh |
| One Electron Energy | -7523.85189870 | Eh |
| Two Electron Energy | 3190.53200387 | Eh |
| Potential Energy | -3533.33328818 | Eh |
| Kinetic Energy | 1763.79789602 | Eh |
| Virial Ratio | 2.00325292 | |
| Dispersion correction | -0.021558300 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.53244 | -6.94251 | -2.41007 |
| y | 21.02996 | -20.33524 | 0.69472 |
| z | 0.83466 | -0.95515 | -0.12049 |
| μ [Debye] | 6.38269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53539217 | Eh |
| Final Single Point Energy | -1769.55695047 | |
| CPCM Dielectric | -0.04045179 | Eh |
| Nuclear Repulsion | 2563.78450266 | Eh |
| Dispersion correction | -0.021558300 | Eh |
Report data
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