GENERAL INFO
| Title: | mefentrifluconazole_CONF97_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436396 |
| 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 | 1.726895 |
| F2 | C19 | 1.344423 |
| F3 | C19 | 1.327871 |
| F4 | C19 | 1.335810 |
| O5 | H35 | 0.969118 |
| O5 | C10 | 1.394690 |
| O6 | C22 | 1.364758 |
| O6 | C18 | 1.359482 |
| N7 | C20 | 1.337246 |
| N7 | N8 | 1.336603 |
| N7 | C12 | 1.444701 |
| N8 | C21 | 1.313203 |
| N9 | C21 | 1.344666 |
| N9 | C20 | 1.310118 |
| C10 | C12 | 1.548483 |
| C10 | C13 | 1.536865 |
| C10 | C11 | 1.530075 |
| C11 | C15 | 1.392984 |
| C11 | C14 | 1.408784 |
| C12 | H28 | 1.090111 |
| C12 | H29 | 1.088712 |
| C13 | H32 | 1.089241 |
| C13 | H31 | 1.090027 |
| C13 | H30 | 1.090325 |
| C14 | C19 | 1.519164 |
| C14 | C16 | 1.391746 |
| C15 | C17 | 1.382175 |
| C15 | H33 | 1.080171 |
| C16 | H34 | 1.079834 |
| C16 | C18 | 1.384045 |
| C17 | C18 | 1.382472 |
| C17 | H36 | 1.081999 |
| C20 | H37 | 1.079209 |
| C21 | H38 | 1.078451 |
| C22 | C24 | 1.388862 |
| C22 | C23 | 1.385813 |
| C23 | H39 | 1.081576 |
| C23 | C25 | 1.385508 |
| C24 | H40 | 1.082196 |
| C24 | C26 | 1.384594 |
| C25 | C27 | 1.384930 |
| C25 | H41 | 1.080788 |
| C26 | H42 | 1.080815 |
| C26 | C27 | 1.386161 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51931402 | Eh |
| Nuclear Repulsion | 2576.45450693 | Eh |
| Electronic Energy | -4345.97382095 | Eh |
| One Electron Energy | -7549.47846647 | Eh |
| Two Electron Energy | 3203.50464552 | Eh |
| Potential Energy | -3533.33144572 | Eh |
| Kinetic Energy | 1763.81213170 | Eh |
| Virial Ratio | 2.00323571 | |
| Dispersion correction | -0.021676663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.73985 | -4.88683 | -1.14697 |
| y | 22.16129 | -21.43272 | 0.72857 |
| z | 1.01408 | -0.50884 | 0.50525 |
| μ [Debye] | 3.68484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51931402 | Eh |
| Final Single Point Energy | -1769.54099069 | |
| Nuclear Repulsion | 2576.45450693 | Eh |
| Dispersion correction | -0.021676663 | Eh |
Report data
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