GENERAL INFO
| Title: | mefentrifluconazole_CONF118_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436344 |
| 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 | 1.732113 |
| F2 | C19 | 1.342948 |
| F3 | C19 | 1.337606 |
| F4 | C19 | 1.335416 |
| O5 | H35 | 0.964069 |
| O5 | C10 | 1.406141 |
| O6 | C18 | 1.365084 |
| O6 | C22 | 1.371903 |
| N7 | N8 | 1.336827 |
| N7 | C20 | 1.332521 |
| N7 | C12 | 1.443340 |
| N8 | C21 | 1.307238 |
| N9 | C20 | 1.311404 |
| N9 | C21 | 1.345456 |
| C10 | C12 | 1.538001 |
| C10 | C13 | 1.531946 |
| C10 | C11 | 1.535087 |
| C11 | C14 | 1.408441 |
| C11 | C15 | 1.393929 |
| C12 | H29 | 1.088177 |
| C12 | H28 | 1.087809 |
| C13 | H32 | 1.090389 |
| C13 | H31 | 1.087997 |
| C13 | H30 | 1.091480 |
| C14 | C19 | 1.512779 |
| C14 | C16 | 1.392285 |
| C15 | H33 | 1.079722 |
| C15 | C17 | 1.382512 |
| C16 | C18 | 1.383874 |
| C16 | H34 | 1.080267 |
| C17 | H36 | 1.081682 |
| C17 | C18 | 1.382427 |
| C20 | H37 | 1.077504 |
| C21 | H38 | 1.078671 |
| C22 | C23 | 1.388678 |
| C22 | C24 | 1.386009 |
| C23 | H39 | 1.082263 |
| C23 | C25 | 1.385552 |
| C24 | H40 | 1.081934 |
| C24 | C26 | 1.386237 |
| C25 | H41 | 1.081185 |
| C25 | C27 | 1.386448 |
| C26 | H42 | 1.081140 |
| C26 | C27 | 1.385282 |
Solvation input
| CPCM Dielectric | -0.03479586Eh |
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 | -1769.53703850 | Eh |
| Nuclear Repulsion | 2575.78009794 | Eh |
| Electronic Energy | -4345.31713644 | Eh |
| One Electron Energy | -7547.82960701 | Eh |
| Two Electron Energy | 3202.51247057 | Eh |
| Potential Energy | -3533.34262641 | Eh |
| Kinetic Energy | 1763.80558791 | Eh |
| Virial Ratio | 2.00324948 | |
| Dispersion correction | -0.021867351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.52646 | -7.05914 | -1.53268 |
| y | 18.27787 | -18.85790 | -0.58003 |
| z | -8.78447 | 7.56514 | -1.21934 |
| μ [Debye] | 5.19195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5370385 | Eh |
| Final Single Point Energy | -1769.55890585 | |
| CPCM Dielectric | -0.03479586 | Eh |
| Nuclear Repulsion | 2575.78009794 | Eh |
| Dispersion correction | -0.021867351 | Eh |
Report data
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