GENERAL INFO
| Title: | mefentrifluconazole_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207937 |
| 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 | 1.727615 |
| F2 | C19 | 1.334321 |
| F3 | C19 | 1.337569 |
| F4 | C19 | 1.339777 |
| O5 | C10 | 1.404286 |
| O5 | H35 | 0.961371 |
| O6 | C22 | 1.368664 |
| O6 | C18 | 1.360845 |
| N7 | C12 | 1.437571 |
| N7 | C20 | 1.339527 |
| N7 | N8 | 1.336329 |
| N8 | C21 | 1.311363 |
| N9 | C21 | 1.349713 |
| N9 | C20 | 1.309283 |
| C10 | C12 | 1.555599 |
| C10 | C11 | 1.533332 |
| C10 | C13 | 1.532631 |
| C11 | C14 | 1.411760 |
| C11 | C15 | 1.392473 |
| C12 | H29 | 1.089846 |
| C12 | H28 | 1.086597 |
| C13 | H31 | 1.092003 |
| C13 | H30 | 1.090275 |
| C13 | H32 | 1.088354 |
| C14 | C19 | 1.514072 |
| C14 | C16 | 1.389589 |
| C15 | C17 | 1.383024 |
| C15 | H33 | 1.078433 |
| C16 | C18 | 1.386348 |
| C16 | H34 | 1.080265 |
| C17 | C18 | 1.377184 |
| C17 | H36 | 1.081704 |
| C20 | H37 | 1.079081 |
| C21 | H38 | 1.078638 |
| C22 | C23 | 1.389553 |
| C22 | C24 | 1.386148 |
| C23 | C25 | 1.385261 |
| C23 | H39 | 1.084220 |
| C24 | C26 | 1.385246 |
| C24 | H40 | 1.081842 |
| C25 | C27 | 1.386093 |
| C25 | H41 | 1.081035 |
| C26 | C27 | 1.385496 |
| C26 | H42 | 1.081044 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51602669 | Eh |
| Nuclear Repulsion | 2755.29137556 | Eh |
| Electronic Energy | -4524.80740225 | Eh |
| One Electron Energy | -7907.37858905 | Eh |
| Two Electron Energy | 3382.57118681 | Eh |
| Potential Energy | -3533.33362214 | Eh |
| Kinetic Energy | 1763.81759546 | Eh |
| Virial Ratio | 2.00323074 | |
| Dispersion correction | -0.026120954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.28125 | -12.30501 | 0.97623 |
| y | 17.92908 | -17.79695 | 0.13213 |
| z | -15.09440 | 14.05291 | -1.04148 |
| μ [Debye] | 3.64390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51602669 | Eh |
| Final Single Point Energy | -1769.54214764 | |
| Nuclear Repulsion | 2755.29137556 | Eh |
| Dispersion correction | -0.026120954 | Eh |
Report data
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