GENERAL INFO
| Title: | mefentrifluconazole_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207962 |
| 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 | 1.727570 |
| F2 | C19 | 1.344144 |
| F3 | C19 | 1.337509 |
| F4 | C19 | 1.334303 |
| O5 | C10 | 1.406745 |
| O5 | H35 | 0.972611 |
| O6 | C22 | 1.364077 |
| O6 | C18 | 1.361490 |
| N7 | C12 | 1.448448 |
| N7 | C20 | 1.338253 |
| N7 | N8 | 1.337847 |
| N8 | C21 | 1.311633 |
| N9 | C21 | 1.344132 |
| N9 | C20 | 1.310277 |
| C10 | C11 | 1.550873 |
| C10 | C12 | 1.544598 |
| C10 | C13 | 1.528409 |
| C11 | C14 | 1.410927 |
| C11 | C15 | 1.395153 |
| C12 | H28 | 1.092711 |
| C12 | H29 | 1.084097 |
| C13 | H30 | 1.091188 |
| C13 | H31 | 1.089626 |
| C13 | H32 | 1.082938 |
| C14 | C19 | 1.509959 |
| C14 | C16 | 1.393377 |
| C15 | C17 | 1.381851 |
| C15 | H33 | 1.078432 |
| C16 | C18 | 1.383075 |
| C16 | H34 | 1.080992 |
| C17 | C18 | 1.378776 |
| C17 | H36 | 1.081926 |
| C20 | H37 | 1.077819 |
| C21 | H38 | 1.078528 |
| C22 | C24 | 1.389330 |
| C22 | C23 | 1.387581 |
| C23 | C25 | 1.384343 |
| C23 | H39 | 1.081877 |
| C24 | C26 | 1.385523 |
| C24 | H40 | 1.082220 |
| C25 | C27 | 1.385961 |
| C25 | H41 | 1.081020 |
| C26 | C27 | 1.385158 |
| C26 | H42 | 1.081092 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52106077 | Eh |
| Nuclear Repulsion | 2700.16742526 | Eh |
| Electronic Energy | -4469.68848604 | Eh |
| One Electron Energy | -7796.63647805 | Eh |
| Two Electron Energy | 3326.94799202 | Eh |
| Potential Energy | -3533.31619642 | Eh |
| Kinetic Energy | 1763.79513565 | Eh |
| Virial Ratio | 2.00324637 | |
| Dispersion correction | -0.023454636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.13596 | -17.41079 | 0.72517 |
| y | 8.29242 | -8.62067 | -0.32824 |
| z | 14.48063 | -14.24536 | 0.23528 |
| μ [Debye] | 2.10980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52106077 | Eh |
| Final Single Point Energy | -1769.54451541 | |
| Nuclear Repulsion | 2700.16742526 | Eh |
| Dispersion correction | -0.023454636 | Eh |
Report data
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