GENERAL INFO
| Title: | mefentrifluconazole_CONF101_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436429 |
| 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 | 1.726700 |
| F2 | C19 | 1.327512 |
| F3 | C19 | 1.336079 |
| F4 | C19 | 1.344668 |
| O5 | H35 | 0.969058 |
| O5 | C10 | 1.394789 |
| O6 | C22 | 1.364977 |
| O6 | C18 | 1.358731 |
| N7 | C20 | 1.337378 |
| N7 | N8 | 1.336590 |
| N7 | C12 | 1.444965 |
| N8 | C21 | 1.313205 |
| N9 | C21 | 1.344701 |
| N9 | C20 | 1.310243 |
| C10 | C13 | 1.536585 |
| C10 | C12 | 1.548578 |
| C10 | C11 | 1.530155 |
| C11 | C14 | 1.409540 |
| C11 | C15 | 1.392253 |
| C12 | H29 | 1.088730 |
| C12 | H28 | 1.090162 |
| C13 | H31 | 1.090479 |
| C13 | H32 | 1.090156 |
| C13 | H30 | 1.089373 |
| C14 | C19 | 1.519454 |
| C14 | C16 | 1.390837 |
| C15 | H33 | 1.080066 |
| C15 | C17 | 1.382994 |
| C16 | H34 | 1.079761 |
| C16 | C18 | 1.384878 |
| C17 | H36 | 1.081889 |
| C17 | C18 | 1.382144 |
| C20 | H37 | 1.079245 |
| C21 | H38 | 1.078464 |
| C22 | C23 | 1.388947 |
| C22 | C24 | 1.385733 |
| C23 | H39 | 1.082428 |
| C23 | C25 | 1.384538 |
| C24 | H40 | 1.081825 |
| C24 | C26 | 1.385730 |
| C25 | H41 | 1.081107 |
| C25 | C27 | 1.386704 |
| C26 | H42 | 1.080995 |
| C26 | C27 | 1.385227 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51935927 | Eh |
| Nuclear Repulsion | 2578.65037494 | Eh |
| Electronic Energy | -4348.16973421 | Eh |
| One Electron Energy | -7553.85309558 | Eh |
| Two Electron Energy | 3205.68336137 | Eh |
| Potential Energy | -3533.32454716 | Eh |
| Kinetic Energy | 1763.80518788 | Eh |
| Virial Ratio | 2.00323968 | |
| Dispersion correction | -0.021657783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.70520 | -5.97908 | -1.27388 |
| y | 19.96998 | -19.32714 | 0.64284 |
| z | -7.78042 | 7.56354 | -0.21688 |
| μ [Debye] | 3.66852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51935927 | Eh |
| Final Single Point Energy | -1769.54101706 | |
| Nuclear Repulsion | 2578.65037494 | Eh |
| Dispersion correction | -0.021657783 | Eh |
Report data
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