GENERAL INFO
| Title: | mefentrifluconazole_CONF107_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207972 |
| 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 | 1.726041 |
| F2 | C19 | 1.341087 |
| F3 | C19 | 1.335587 |
| F4 | C19 | 1.333753 |
| O5 | C10 | 1.402913 |
| O5 | H35 | 0.961248 |
| O6 | C22 | 1.367467 |
| O6 | C18 | 1.356762 |
| N7 | C12 | 1.437934 |
| N7 | C20 | 1.340753 |
| N7 | N8 | 1.337871 |
| N8 | C21 | 1.310724 |
| N9 | C21 | 1.349062 |
| N9 | C20 | 1.308723 |
| C10 | C12 | 1.539520 |
| C10 | C11 | 1.535496 |
| C10 | C13 | 1.534134 |
| C11 | C14 | 1.406631 |
| C11 | C15 | 1.395621 |
| C12 | H29 | 1.089276 |
| C12 | H28 | 1.088396 |
| C13 | H30 | 1.091990 |
| C13 | H32 | 1.089225 |
| C13 | H31 | 1.087571 |
| C14 | C19 | 1.516769 |
| C14 | C16 | 1.394534 |
| C15 | C17 | 1.379120 |
| C15 | H33 | 1.080266 |
| C16 | C18 | 1.384753 |
| C16 | H34 | 1.079733 |
| C17 | C18 | 1.383321 |
| C17 | H36 | 1.081840 |
| C20 | H37 | 1.078248 |
| C21 | H38 | 1.078774 |
| C22 | C24 | 1.388326 |
| C22 | C23 | 1.385217 |
| C23 | C25 | 1.385901 |
| C23 | H39 | 1.081825 |
| C24 | C26 | 1.384425 |
| C24 | H40 | 1.082518 |
| C25 | C27 | 1.385215 |
| C25 | H41 | 1.081034 |
| C26 | C27 | 1.386973 |
| C26 | H42 | 1.081014 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51815801 | Eh |
| Nuclear Repulsion | 2604.26915706 | Eh |
| Electronic Energy | -4373.78731507 | Eh |
| One Electron Energy | -7604.99390396 | Eh |
| Two Electron Energy | 3231.20658889 | Eh |
| Potential Energy | -3533.32607171 | Eh |
| Kinetic Energy | 1763.80791370 | Eh |
| Virial Ratio | 2.00323745 | |
| Dispersion correction | -0.022070618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.29066 | -15.34769 | -1.05702 |
| y | 21.16696 | -21.37436 | -0.20741 |
| z | -14.97851 | 13.65798 | -1.32053 |
| μ [Debye] | 4.33160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51815801 | Eh |
| Final Single Point Energy | -1769.54022863 | |
| Nuclear Repulsion | 2604.26915706 | Eh |
| Dispersion correction | -0.022070618 | Eh |
Report data
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