GENERAL INFO
| Title: | mefentrifluconazole_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436418 |
| 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 | 1.726550 |
| F2 | C19 | 1.342828 |
| F3 | C19 | 1.338804 |
| F4 | C19 | 1.334452 |
| O5 | C10 | 1.407084 |
| O5 | H35 | 0.972726 |
| O6 | C18 | 1.358015 |
| O6 | C22 | 1.366476 |
| N7 | C12 | 1.447781 |
| N7 | N8 | 1.337739 |
| N7 | C20 | 1.337860 |
| N8 | C21 | 1.311482 |
| N9 | C21 | 1.344037 |
| N9 | C20 | 1.310037 |
| C10 | C12 | 1.543665 |
| C10 | C11 | 1.551137 |
| C10 | C13 | 1.528830 |
| C11 | C15 | 1.397371 |
| C11 | C14 | 1.408064 |
| C12 | H29 | 1.083935 |
| C12 | H28 | 1.092822 |
| C13 | H31 | 1.089600 |
| C13 | H30 | 1.091125 |
| C13 | H32 | 1.083635 |
| C14 | C19 | 1.509720 |
| C14 | C16 | 1.396095 |
| C15 | H33 | 1.078443 |
| C15 | C17 | 1.378754 |
| C16 | C18 | 1.382619 |
| C16 | H34 | 1.080053 |
| C17 | C18 | 1.382372 |
| C17 | H36 | 1.082022 |
| C20 | H37 | 1.077919 |
| C21 | H38 | 1.078440 |
| C22 | C23 | 1.388581 |
| C22 | C24 | 1.385196 |
| C23 | H39 | 1.082495 |
| C23 | C25 | 1.384386 |
| C24 | C26 | 1.386054 |
| C24 | H40 | 1.081834 |
| C25 | H41 | 1.081057 |
| C25 | C27 | 1.386952 |
| C26 | H42 | 1.081008 |
| C26 | C27 | 1.385134 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52118162 | Eh |
| Nuclear Repulsion | 2677.71284364 | Eh |
| Electronic Energy | -4447.23402527 | Eh |
| One Electron Energy | -7751.87844956 | Eh |
| Two Electron Energy | 3304.64442430 | Eh |
| Potential Energy | -3533.31740098 | Eh |
| Kinetic Energy | 1763.79621936 | Eh |
| Virial Ratio | 2.00324582 | |
| Dispersion correction | -0.023122696 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.40207 | -20.13273 | 0.26935 |
| y | -0.65595 | 0.15363 | -0.50232 |
| z | 15.70741 | -15.76199 | -0.05458 |
| μ [Debye] | 1.45539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52118162 | Eh |
| Final Single Point Energy | -1769.54430432 | |
| Nuclear Repulsion | 2677.71284364 | Eh |
| Dispersion correction | -0.023122696 | Eh |
Report data
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