GENERAL INFO
| Title: | mefentrifluconazole_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207941 |
| 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 | 1.728200 |
| F2 | C19 | 1.342356 |
| F3 | C19 | 1.329288 |
| F4 | C19 | 1.336624 |
| O5 | C10 | 1.392285 |
| O5 | H35 | 0.969535 |
| O6 | C22 | 1.366121 |
| O6 | C18 | 1.362406 |
| N7 | C12 | 1.443080 |
| N7 | N8 | 1.338439 |
| N7 | C20 | 1.337689 |
| N8 | C21 | 1.311364 |
| N9 | C21 | 1.346961 |
| N9 | C20 | 1.310438 |
| C10 | C12 | 1.554186 |
| C10 | C11 | 1.538166 |
| C10 | C13 | 1.525855 |
| C11 | C14 | 1.405126 |
| C11 | C15 | 1.395006 |
| C12 | H28 | 1.091206 |
| C12 | H29 | 1.088392 |
| C13 | H30 | 1.090814 |
| C13 | H32 | 1.089220 |
| C13 | H31 | 1.089033 |
| C14 | C19 | 1.516233 |
| C14 | C16 | 1.392400 |
| C15 | C17 | 1.381384 |
| C15 | H33 | 1.082827 |
| C16 | C18 | 1.383172 |
| C16 | H34 | 1.080500 |
| C17 | C18 | 1.380037 |
| C17 | H36 | 1.081942 |
| C20 | H37 | 1.078760 |
| C21 | H38 | 1.078318 |
| C22 | C23 | 1.389361 |
| C22 | C24 | 1.388189 |
| C23 | C25 | 1.386331 |
| C23 | H39 | 1.082614 |
| C24 | C26 | 1.383723 |
| C24 | H40 | 1.081887 |
| C25 | C27 | 1.384344 |
| C25 | H41 | 1.081072 |
| C26 | C27 | 1.386413 |
| C26 | H42 | 1.081057 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51759894 | Eh |
| Nuclear Repulsion | 2749.42580813 | Eh |
| Electronic Energy | -4518.94340707 | Eh |
| One Electron Energy | -7895.59318735 | Eh |
| Two Electron Energy | 3376.64978028 | Eh |
| Potential Energy | -3533.33105082 | Eh |
| Kinetic Energy | 1763.81345188 | Eh |
| Virial Ratio | 2.00323399 | |
| Dispersion correction | -0.025284253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.26519 | -11.72658 | 0.53861 |
| y | 15.81891 | -14.83663 | 0.98228 |
| z | -17.52550 | 15.83874 | -1.68676 |
| μ [Debye] | 5.14683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51759894 | Eh |
| Final Single Point Energy | -1769.54288319 | |
| Nuclear Repulsion | 2749.42580813 | Eh |
| Dispersion correction | -0.025284253 | Eh |
Report data
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