GENERAL INFO
| Title: | mefentrifluconazole_CONF118_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207969 |
| 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 | 1.726297 |
| F2 | C19 | 1.340783 |
| F3 | C19 | 1.335280 |
| F4 | C19 | 1.333979 |
| O5 | C10 | 1.402800 |
| O5 | H35 | 0.961238 |
| O6 | C22 | 1.365955 |
| O6 | C18 | 1.357793 |
| N7 | C12 | 1.437752 |
| N7 | C20 | 1.340612 |
| N7 | N8 | 1.337955 |
| N8 | C21 | 1.310718 |
| N9 | C21 | 1.348992 |
| N9 | C20 | 1.308620 |
| C10 | C12 | 1.539581 |
| C10 | C11 | 1.535069 |
| C10 | C13 | 1.533764 |
| C11 | C14 | 1.409067 |
| C11 | C15 | 1.393446 |
| C12 | H29 | 1.088895 |
| C12 | H28 | 1.088581 |
| C13 | H30 | 1.091914 |
| C13 | H32 | 1.089149 |
| C13 | H31 | 1.087919 |
| C14 | C19 | 1.516810 |
| C14 | C16 | 1.391120 |
| C15 | C17 | 1.382395 |
| C15 | H33 | 1.080141 |
| C16 | C18 | 1.384698 |
| C16 | H34 | 1.079849 |
| C17 | C18 | 1.382947 |
| C17 | H36 | 1.081886 |
| C20 | H37 | 1.078372 |
| C21 | H38 | 1.078799 |
| C22 | C23 | 1.388831 |
| C22 | C24 | 1.385489 |
| C23 | C25 | 1.384437 |
| C23 | H39 | 1.082467 |
| C24 | C26 | 1.385777 |
| C24 | H40 | 1.081830 |
| C25 | C27 | 1.386706 |
| C25 | H41 | 1.081053 |
| C26 | C27 | 1.385234 |
| C26 | H42 | 1.080976 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51824827 | Eh |
| Nuclear Repulsion | 2577.73867022 | Eh |
| Electronic Energy | -4347.25691849 | Eh |
| One Electron Energy | -7551.79662294 | Eh |
| Two Electron Energy | 3204.53970445 | Eh |
| Potential Energy | -3533.33028035 | Eh |
| Kinetic Energy | 1763.81203208 | Eh |
| Virial Ratio | 2.00323516 | |
| Dispersion correction | -0.021892299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.44299 | -6.68840 | -1.24542 |
| y | 18.03263 | -18.61616 | -0.58352 |
| z | -8.91902 | 7.97808 | -0.94094 |
| μ [Debye] | 4.23569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51824827 | Eh |
| Final Single Point Energy | -1769.54014057 | |
| Nuclear Repulsion | 2577.73867022 | Eh |
| Dispersion correction | -0.021892299 | Eh |
Report data
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