GENERAL INFO
| Title: | mefentrifluconazole_CONF45_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436410 |
| 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 | 1.727542 |
| F2 | C19 | 1.342585 |
| F3 | C19 | 1.330193 |
| F4 | C19 | 1.335736 |
| O5 | C10 | 1.392981 |
| O5 | H35 | 0.969891 |
| O6 | C18 | 1.360842 |
| O6 | C22 | 1.365796 |
| N7 | C20 | 1.337823 |
| N7 | C12 | 1.442630 |
| N7 | N8 | 1.337089 |
| N8 | C21 | 1.312018 |
| N9 | C20 | 1.309735 |
| N9 | C21 | 1.345788 |
| C10 | C12 | 1.551975 |
| C10 | C11 | 1.537291 |
| C10 | C13 | 1.526537 |
| C11 | C14 | 1.405570 |
| C11 | C15 | 1.394735 |
| C12 | H28 | 1.091443 |
| C12 | H29 | 1.088320 |
| C13 | H31 | 1.089613 |
| C13 | H30 | 1.088620 |
| C13 | H32 | 1.091002 |
| C14 | C19 | 1.516670 |
| C14 | C16 | 1.392492 |
| C15 | H33 | 1.082308 |
| C15 | C17 | 1.380831 |
| C16 | C18 | 1.384273 |
| C16 | H34 | 1.080493 |
| C17 | C18 | 1.380582 |
| C17 | H36 | 1.081854 |
| C20 | H37 | 1.078998 |
| C21 | H38 | 1.078365 |
| C22 | C23 | 1.386628 |
| C22 | C24 | 1.389375 |
| C23 | H39 | 1.081882 |
| C23 | C25 | 1.384854 |
| C24 | H40 | 1.082871 |
| C24 | C26 | 1.385198 |
| C25 | H41 | 1.081037 |
| C25 | C27 | 1.385597 |
| C26 | H42 | 1.081015 |
| C26 | C27 | 1.385719 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51890349 | Eh |
| Nuclear Repulsion | 2716.71938930 | Eh |
| Electronic Energy | -4486.23829279 | Eh |
| One Electron Energy | -7830.20481448 | Eh |
| Two Electron Energy | 3343.96652169 | Eh |
| Potential Energy | -3533.33375164 | Eh |
| Kinetic Energy | 1763.81484815 | Eh |
| Virial Ratio | 2.00323393 | |
| Dispersion correction | -0.023956952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.13885 | -13.65411 | 0.48474 |
| y | 17.61827 | -16.66999 | 0.94828 |
| z | -16.83338 | 15.19178 | -1.64160 |
| μ [Debye] | 4.97379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51890349 | Eh |
| Final Single Point Energy | -1769.54286044 | |
| Nuclear Repulsion | 2716.7193893 | Eh |
| Dispersion correction | -0.023956952 | Eh |
Report data
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