GENERAL INFO
| Title: | mefentrifluconazole_CONF149_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436339 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732145 |
| F2 | C19 | 1.335563 |
| F3 | C19 | 1.335820 |
| F4 | C19 | 1.342928 |
| O5 | H35 | 0.963084 |
| O5 | C10 | 1.407532 |
| O6 | C22 | 1.371980 |
| O6 | C18 | 1.364303 |
| N7 | C20 | 1.333455 |
| N7 | C12 | 1.442687 |
| N7 | N8 | 1.336475 |
| N8 | C21 | 1.307864 |
| N9 | C21 | 1.345251 |
| N9 | C20 | 1.311165 |
| C10 | C13 | 1.528950 |
| C10 | C12 | 1.548437 |
| C10 | C11 | 1.529678 |
| C11 | C14 | 1.410152 |
| C11 | C15 | 1.392618 |
| C12 | H28 | 1.088513 |
| C12 | H29 | 1.087063 |
| C13 | H31 | 1.087595 |
| C13 | H32 | 1.091574 |
| C13 | H30 | 1.089929 |
| C14 | C16 | 1.390775 |
| C14 | C19 | 1.513450 |
| C15 | H33 | 1.079465 |
| C15 | C17 | 1.384081 |
| C16 | H34 | 1.080296 |
| C16 | C18 | 1.384574 |
| C17 | H36 | 1.081686 |
| C17 | C18 | 1.381386 |
| C20 | H37 | 1.078156 |
| C21 | H38 | 1.078592 |
| C22 | C24 | 1.385879 |
| C22 | C23 | 1.388456 |
| C23 | H39 | 1.082318 |
| C23 | C25 | 1.385820 |
| C24 | H40 | 1.081871 |
| C24 | C26 | 1.386064 |
| C25 | H41 | 1.081164 |
| C25 | C27 | 1.386448 |
| C26 | H42 | 1.081051 |
| C26 | C27 | 1.385280 |
Solvation input
| CPCM Dielectric | -0.03481953Eh |
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 | -1769.53537207 | Eh |
| Nuclear Repulsion | 2579.63122748 | Eh |
| Electronic Energy | -4349.16659955 | Eh |
| One Electron Energy | -7555.69135643 | Eh |
| Two Electron Energy | 3206.52475687 | Eh |
| Potential Energy | -3533.34334277 | Eh |
| Kinetic Energy | 1763.80797070 | Eh |
| Virial Ratio | 2.00324718 | |
| Dispersion correction | -0.021926115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.05724 | -7.56890 | -1.51166 |
| y | 18.31308 | -18.06380 | 0.24928 |
| z | -9.53591 | 8.58744 | -0.94847 |
| μ [Debye] | 4.58007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53537207 | Eh |
| Final Single Point Energy | -1769.55729819 | |
| CPCM Dielectric | -0.03481953 | Eh |
| Nuclear Repulsion | 2579.63122748 | Eh |
| Dispersion correction | -0.021926115 | Eh |
Report data
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