GENERAL INFO
| Title: | mefentrifluconazole_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207816 |
| 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 | 1.731989 |
| F2 | C19 | 1.343454 |
| F3 | C19 | 1.333865 |
| F4 | C19 | 1.338159 |
| O5 | C10 | 1.407532 |
| O5 | H35 | 0.970527 |
| O6 | C22 | 1.371423 |
| O6 | C18 | 1.365979 |
| N7 | C12 | 1.445132 |
| N7 | N8 | 1.337261 |
| N7 | C20 | 1.330167 |
| N8 | C21 | 1.309282 |
| N9 | C21 | 1.343188 |
| N9 | C20 | 1.313157 |
| C10 | C12 | 1.545807 |
| C10 | C11 | 1.534739 |
| C10 | C13 | 1.524657 |
| C11 | C14 | 1.406098 |
| C11 | C15 | 1.395088 |
| C12 | H28 | 1.090931 |
| C12 | H29 | 1.087431 |
| C13 | H32 | 1.091424 |
| C13 | H31 | 1.089582 |
| C13 | H30 | 1.088598 |
| C14 | C19 | 1.512369 |
| C14 | C16 | 1.394735 |
| C15 | C17 | 1.380221 |
| C15 | H33 | 1.080412 |
| C16 | C18 | 1.383491 |
| C16 | H34 | 1.080385 |
| C17 | C18 | 1.381784 |
| C17 | H36 | 1.081827 |
| C20 | H37 | 1.078456 |
| C21 | H38 | 1.078286 |
| C22 | C23 | 1.388426 |
| C22 | C24 | 1.385955 |
| C23 | C25 | 1.385621 |
| C23 | H39 | 1.082074 |
| C24 | C26 | 1.385954 |
| C24 | H40 | 1.081473 |
| C25 | C27 | 1.386072 |
| C25 | H41 | 1.080841 |
| C26 | C27 | 1.384861 |
| C26 | H42 | 1.080860 |
Solvation input
| CPCM Dielectric | -0.03708268Eh |
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 | -1769.53843276 | Eh |
| Nuclear Repulsion | 2689.46350723 | Eh |
| Electronic Energy | -4459.00193999 | Eh |
| One Electron Energy | -7776.24034992 | Eh |
| Two Electron Energy | 3317.23840993 | Eh |
| Potential Energy | -3533.35158647 | Eh |
| Kinetic Energy | 1763.81315372 | Eh |
| Virial Ratio | 2.00324597 | |
| Dispersion correction | -0.023267145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.27296 | -14.58766 | 0.68530 |
| y | 18.75704 | -17.41245 | 1.34459 |
| z | -16.43432 | 13.93793 | -2.49639 |
| μ [Debye] | 7.41470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53843276 | Eh |
| Final Single Point Energy | -1769.5616999 | |
| CPCM Dielectric | -0.03708268 | Eh |
| Nuclear Repulsion | 2689.46350723 | Eh |
| Dispersion correction | -0.023267145 | Eh |
Report data
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