GENERAL INFO
| Title: | mefentrifluconazole_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207809 |
| 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 | 1.732076 |
| F2 | C19 | 1.343606 |
| F3 | C19 | 1.334423 |
| F4 | C19 | 1.338138 |
| O5 | C10 | 1.406777 |
| O5 | H35 | 0.970889 |
| O6 | C22 | 1.371891 |
| O6 | C18 | 1.365029 |
| N7 | C12 | 1.445338 |
| N7 | N8 | 1.337017 |
| N7 | C20 | 1.330082 |
| N8 | C21 | 1.309325 |
| N9 | C21 | 1.342845 |
| N9 | C20 | 1.313314 |
| C10 | C12 | 1.545719 |
| C10 | C11 | 1.535133 |
| C10 | C13 | 1.524449 |
| C11 | C14 | 1.404397 |
| C11 | C15 | 1.396264 |
| C12 | H28 | 1.090723 |
| C12 | H29 | 1.086916 |
| C13 | H31 | 1.091374 |
| C13 | H30 | 1.089527 |
| C13 | H32 | 1.089158 |
| C14 | C19 | 1.512272 |
| C14 | C16 | 1.396142 |
| C15 | C17 | 1.378993 |
| C15 | H33 | 1.081022 |
| C16 | C18 | 1.382817 |
| C16 | H34 | 1.079990 |
| C17 | C18 | 1.383300 |
| C17 | H36 | 1.081835 |
| C20 | H37 | 1.078149 |
| C21 | H38 | 1.078219 |
| C22 | C23 | 1.388321 |
| C22 | C24 | 1.385742 |
| C23 | C25 | 1.385676 |
| C23 | H39 | 1.082177 |
| C24 | C26 | 1.386165 |
| C24 | H40 | 1.081702 |
| C25 | C27 | 1.386322 |
| C25 | H41 | 1.080909 |
| C26 | C27 | 1.385015 |
| C26 | H42 | 1.080995 |
Solvation input
| CPCM Dielectric | -0.03746075Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53811739 | Eh |
| Nuclear Repulsion | 2677.31509687 | Eh |
| Electronic Energy | -4446.85321426 | Eh |
| One Electron Energy | -7752.03442404 | Eh |
| Two Electron Energy | 3305.18120978 | Eh |
| Potential Energy | -3533.34898238 | Eh |
| Kinetic Energy | 1763.81086500 | Eh |
| Virial Ratio | 2.00324709 | |
| Dispersion correction | -0.023170109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.68252 | -14.35658 | 0.32594 |
| y | 21.34076 | -19.75312 | 1.58765 |
| z | -14.21932 | 11.82056 | -2.39876 |
| μ [Debye] | 7.35846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53811739 | Eh |
| Final Single Point Energy | -1769.5612875 | |
| CPCM Dielectric | -0.03746075 | Eh |
| Nuclear Repulsion | 2677.31509687 | Eh |
| Dispersion correction | -0.023170109 | Eh |
Report data
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