GENERAL INFO
| Title: | mefentrifluconazole_CONF42_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207945 |
| 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 | 1.727426 |
| F2 | C19 | 1.342759 |
| F3 | C19 | 1.330659 |
| F4 | C19 | 1.335105 |
| O5 | C10 | 1.393841 |
| O5 | H35 | 0.970008 |
| O6 | C22 | 1.365158 |
| O6 | C18 | 1.360820 |
| N7 | C12 | 1.442816 |
| N7 | C20 | 1.337478 |
| N7 | N8 | 1.336233 |
| N8 | C21 | 1.312344 |
| N9 | C21 | 1.345240 |
| N9 | C20 | 1.309656 |
| C10 | C12 | 1.550513 |
| C10 | C11 | 1.536512 |
| C10 | C13 | 1.527060 |
| C11 | C14 | 1.406559 |
| C11 | C15 | 1.394093 |
| C12 | H28 | 1.091680 |
| C12 | H29 | 1.088653 |
| C13 | H30 | 1.091141 |
| C13 | H32 | 1.089848 |
| C13 | H31 | 1.087973 |
| C14 | C19 | 1.517118 |
| C14 | C16 | 1.392351 |
| C15 | C17 | 1.381161 |
| C15 | H33 | 1.081602 |
| C16 | C18 | 1.384579 |
| C16 | H34 | 1.080445 |
| C17 | C18 | 1.380368 |
| C17 | H36 | 1.081792 |
| C20 | H37 | 1.079220 |
| C21 | H38 | 1.078381 |
| C22 | C23 | 1.389115 |
| C22 | C24 | 1.386853 |
| C23 | C25 | 1.385082 |
| C23 | H39 | 1.082430 |
| C24 | C26 | 1.384812 |
| C24 | H40 | 1.081855 |
| C25 | C27 | 1.385654 |
| C25 | H41 | 1.081030 |
| C26 | C27 | 1.385609 |
| C26 | H42 | 1.081032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51944744 | Eh |
| Nuclear Repulsion | 2699.66585592 | Eh |
| Electronic Energy | -4469.18530336 | Eh |
| One Electron Energy | -7796.09126614 | Eh |
| Two Electron Energy | 3326.90596278 | Eh |
| Potential Energy | -3533.33241358 | Eh |
| Kinetic Energy | 1763.81296614 | Eh |
| Virial Ratio | 2.00323531 | |
| Dispersion correction | -0.023460266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.47324 | -13.97690 | 0.49634 |
| y | 17.76023 | -16.88941 | 0.87081 |
| z | -16.90877 | 15.26340 | -1.64536 |
| μ [Debye] | 4.89710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51944744 | Eh |
| Final Single Point Energy | -1769.54290771 | |
| Nuclear Repulsion | 2699.66585592 | Eh |
| Dispersion correction | -0.023460266 | Eh |
Report data
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