GENERAL INFO
| Title: | mefentrifluconazole_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436353 |
| 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 | 1.732241 |
| F2 | C19 | 1.342000 |
| F3 | C19 | 1.336902 |
| F4 | C19 | 1.337256 |
| O5 | H35 | 0.963920 |
| O5 | C10 | 1.408406 |
| O6 | C18 | 1.367319 |
| O6 | C22 | 1.371690 |
| N7 | C12 | 1.440310 |
| N7 | C20 | 1.334784 |
| N7 | N8 | 1.336370 |
| N8 | C21 | 1.308653 |
| N9 | C21 | 1.347137 |
| N9 | C20 | 1.311311 |
| C10 | C11 | 1.533196 |
| C10 | C13 | 1.529560 |
| C10 | C12 | 1.553391 |
| C11 | C14 | 1.409506 |
| C11 | C15 | 1.394210 |
| C12 | H29 | 1.089445 |
| C12 | H28 | 1.086811 |
| C13 | H30 | 1.091425 |
| C13 | H32 | 1.090390 |
| C13 | H31 | 1.087084 |
| C14 | C19 | 1.510969 |
| C14 | C16 | 1.392376 |
| C15 | H33 | 1.078308 |
| C15 | C17 | 1.381400 |
| C16 | C18 | 1.382964 |
| C16 | H34 | 1.080162 |
| C17 | C18 | 1.380933 |
| C17 | H36 | 1.081976 |
| C20 | H37 | 1.078895 |
| C21 | H38 | 1.078694 |
| C22 | C24 | 1.386921 |
| C22 | C23 | 1.389383 |
| C23 | C25 | 1.385911 |
| C23 | H39 | 1.083186 |
| C24 | H40 | 1.082067 |
| C24 | C26 | 1.385725 |
| C25 | C27 | 1.386043 |
| C25 | H41 | 1.081362 |
| C26 | C27 | 1.385636 |
| C26 | H42 | 1.081185 |
Solvation input
| CPCM Dielectric | -0.03064843Eh |
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 | -1769.53285108 | Eh |
| Nuclear Repulsion | 2723.36277452 | Eh |
| Electronic Energy | -4492.89562560 | Eh |
| One Electron Energy | -7843.67680309 | Eh |
| Two Electron Energy | 3350.78117750 | Eh |
| Potential Energy | -3533.33045418 | Eh |
| Kinetic Energy | 1763.79760310 | Eh |
| Virial Ratio | 2.00325165 | |
| Dispersion correction | -0.025701457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.97238 | -5.16283 | 0.80954 |
| y | 15.28341 | -15.15342 | 0.12999 |
| z | -11.24968 | 9.77146 | -1.47822 |
| μ [Debye] | 4.29661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53285108 | Eh |
| Final Single Point Energy | -1769.55855254 | |
| CPCM Dielectric | -0.03064843 | Eh |
| Nuclear Repulsion | 2723.36277452 | Eh |
| Dispersion correction | -0.025701457 | Eh |
Report data
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