GENERAL INFO
| Title: | mefentrifluconazole_CONF131_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436341 |
| 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 | 1.731965 |
| F2 | C19 | 1.343639 |
| F3 | C19 | 1.335103 |
| F4 | C19 | 1.335746 |
| O5 | H35 | 0.963418 |
| O5 | C10 | 1.406423 |
| O6 | C18 | 1.364176 |
| O6 | C22 | 1.371856 |
| N7 | C20 | 1.333606 |
| N7 | N8 | 1.336492 |
| N7 | C12 | 1.443000 |
| N8 | C21 | 1.307911 |
| N9 | C21 | 1.345254 |
| N9 | C20 | 1.311148 |
| C10 | C13 | 1.530354 |
| C10 | C11 | 1.529328 |
| C10 | C12 | 1.547193 |
| C11 | C14 | 1.407330 |
| C11 | C15 | 1.394687 |
| C12 | H29 | 1.087963 |
| C12 | H28 | 1.088676 |
| C13 | H30 | 1.091282 |
| C13 | H31 | 1.089899 |
| C13 | H32 | 1.087345 |
| C14 | C19 | 1.513418 |
| C14 | C16 | 1.394791 |
| C15 | C17 | 1.380201 |
| C15 | H33 | 1.079603 |
| C16 | C18 | 1.383883 |
| C16 | H34 | 1.080039 |
| C17 | C18 | 1.382072 |
| C17 | H36 | 1.081810 |
| C20 | H37 | 1.078518 |
| C21 | H38 | 1.078678 |
| C22 | C24 | 1.386016 |
| C22 | C23 | 1.388437 |
| C23 | H39 | 1.082233 |
| C23 | C25 | 1.385811 |
| C24 | H40 | 1.081790 |
| C24 | C26 | 1.385970 |
| C25 | C27 | 1.386305 |
| C25 | H41 | 1.081052 |
| C26 | H42 | 1.081061 |
| C26 | C27 | 1.385261 |
Solvation input
| CPCM Dielectric | -0.03439139Eh |
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 | -1769.53466658 | Eh |
| Nuclear Repulsion | 2606.12305973 | Eh |
| Electronic Energy | -4375.65772631 | Eh |
| One Electron Energy | -7608.84352341 | Eh |
| Two Electron Energy | 3233.18579710 | Eh |
| Potential Energy | -3533.34277561 | Eh |
| Kinetic Energy | 1763.80810903 | Eh |
| Virial Ratio | 2.00324670 | |
| Dispersion correction | -0.022058239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.69665 | -16.50537 | -0.80872 |
| y | 18.66289 | -18.11001 | 0.55288 |
| z | -17.16361 | 15.50915 | -1.65447 |
| μ [Debye] | 4.88724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53466658 | Eh |
| Final Single Point Energy | -1769.55672481 | |
| CPCM Dielectric | -0.03439139 | Eh |
| Nuclear Repulsion | 2606.12305973 | Eh |
| Dispersion correction | -0.022058239 | Eh |
Report data
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