GENERAL INFO
| Title: | mefentrifluconazole_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207804 |
| 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 | 1.732150 |
| F2 | C19 | 1.343499 |
| F3 | C19 | 1.334049 |
| F4 | C19 | 1.338251 |
| O5 | C10 | 1.407464 |
| O5 | H35 | 0.970709 |
| O6 | C22 | 1.371411 |
| O6 | C18 | 1.365363 |
| N7 | C12 | 1.445283 |
| N7 | N8 | 1.337150 |
| N7 | C20 | 1.330076 |
| N8 | C21 | 1.309214 |
| N9 | C21 | 1.343121 |
| N9 | C20 | 1.312914 |
| C10 | C12 | 1.545361 |
| C10 | C11 | 1.534929 |
| C10 | C13 | 1.524777 |
| C11 | C14 | 1.407019 |
| C11 | C15 | 1.394547 |
| C12 | H28 | 1.090749 |
| C12 | H29 | 1.087284 |
| C13 | H32 | 1.091432 |
| C13 | H31 | 1.089533 |
| C13 | H30 | 1.088631 |
| C14 | C19 | 1.511969 |
| C14 | C16 | 1.392390 |
| C15 | C17 | 1.382557 |
| C15 | H33 | 1.080566 |
| C16 | C18 | 1.383213 |
| C16 | H34 | 1.080274 |
| C17 | C18 | 1.382470 |
| C17 | H36 | 1.081661 |
| C20 | H37 | 1.078359 |
| C21 | H38 | 1.078167 |
| C22 | C23 | 1.388292 |
| C22 | C24 | 1.385893 |
| C23 | C25 | 1.385795 |
| C23 | H39 | 1.082137 |
| C24 | C26 | 1.386037 |
| C24 | H40 | 1.081832 |
| C25 | C27 | 1.386206 |
| C25 | H41 | 1.081053 |
| C26 | C27 | 1.385258 |
| C26 | H42 | 1.080996 |
Solvation input
| CPCM Dielectric | -0.03791999Eh |
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 | -1769.53856080 | Eh |
| Nuclear Repulsion | 2650.45797365 | Eh |
| Electronic Energy | -4419.99653445 | Eh |
| One Electron Energy | -7698.00805532 | Eh |
| Two Electron Energy | 3278.01152087 | Eh |
| Potential Energy | -3533.34897334 | Eh |
| Kinetic Energy | 1763.81041254 | Eh |
| Virial Ratio | 2.00324760 | |
| Dispersion correction | -0.022939769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.51113 | -6.51719 | -1.00606 |
| y | 19.01184 | -17.33547 | 1.67638 |
| z | -6.46018 | 4.77251 | -1.68767 |
| μ [Debye] | 6.56484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5385608 | Eh |
| Final Single Point Energy | -1769.56150057 | |
| CPCM Dielectric | -0.03791999 | Eh |
| Nuclear Repulsion | 2650.45797365 | Eh |
| Dispersion correction | -0.022939769 | Eh |
Report data
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