GENERAL INFO
| Title: | mefentrifluconazole_CONF40_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207947 |
| 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 | 1.726993 |
| F2 | C19 | 1.342902 |
| F3 | C19 | 1.330811 |
| F4 | C19 | 1.335063 |
| O5 | C10 | 1.394484 |
| O5 | H35 | 0.969702 |
| O6 | C22 | 1.365362 |
| O6 | C18 | 1.359219 |
| N7 | C12 | 1.442822 |
| N7 | C20 | 1.337493 |
| N7 | N8 | 1.335824 |
| N8 | C21 | 1.312393 |
| N9 | C21 | 1.345187 |
| N9 | C20 | 1.309537 |
| C10 | C12 | 1.549643 |
| C10 | C11 | 1.535962 |
| C10 | C13 | 1.527769 |
| C11 | C14 | 1.406438 |
| C11 | C15 | 1.394199 |
| C12 | H28 | 1.091749 |
| C12 | H29 | 1.088690 |
| C13 | H30 | 1.091213 |
| C13 | H32 | 1.089871 |
| C13 | H31 | 1.087557 |
| C14 | C19 | 1.517525 |
| C14 | C16 | 1.393037 |
| C15 | C17 | 1.380385 |
| C15 | H33 | 1.081306 |
| C16 | C18 | 1.384730 |
| C16 | H34 | 1.080133 |
| C17 | C18 | 1.381385 |
| C17 | H36 | 1.081788 |
| C20 | H37 | 1.079304 |
| C21 | H38 | 1.078344 |
| C22 | C23 | 1.389176 |
| C22 | C24 | 1.386129 |
| C23 | C25 | 1.384747 |
| C23 | H39 | 1.082469 |
| C24 | C26 | 1.385279 |
| C24 | H40 | 1.081857 |
| C25 | C27 | 1.386175 |
| C25 | H41 | 1.081012 |
| C26 | C27 | 1.385252 |
| C26 | H42 | 1.080986 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51969020 | Eh |
| Nuclear Repulsion | 2687.56786930 | Eh |
| Electronic Energy | -4457.08755950 | Eh |
| One Electron Energy | -7771.93055424 | Eh |
| Two Electron Energy | 3314.84299474 | Eh |
| Potential Energy | -3533.33053411 | Eh |
| Kinetic Energy | 1763.81084390 | Eh |
| Virial Ratio | 2.00323665 | |
| Dispersion correction | -0.023161363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.18296 | -14.76137 | 0.42159 |
| y | 18.53468 | -17.69248 | 0.84220 |
| z | -16.57672 | 14.96308 | -1.61363 |
| μ [Debye] | 4.74905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5196902 | Eh |
| Final Single Point Energy | -1769.54285157 | |
| Nuclear Repulsion | 2687.5678693 | Eh |
| Dispersion correction | -0.023161363 | Eh |
Report data
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