GENERAL INFO
| Title: | mefentrifluconazole_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207805 |
| 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 | 1.732143 |
| F2 | C19 | 1.336268 |
| F3 | C19 | 1.337045 |
| F4 | C19 | 1.342048 |
| O5 | C10 | 1.408980 |
| O5 | H35 | 0.964313 |
| O6 | C22 | 1.371524 |
| O6 | C18 | 1.367889 |
| N7 | C12 | 1.440059 |
| N7 | N8 | 1.335342 |
| N7 | C20 | 1.333536 |
| N8 | C21 | 1.308193 |
| N9 | C21 | 1.345721 |
| N9 | C20 | 1.309852 |
| C10 | C12 | 1.551777 |
| C10 | C11 | 1.533674 |
| C10 | C13 | 1.530644 |
| C11 | C14 | 1.409785 |
| C11 | C15 | 1.394043 |
| C12 | H29 | 1.089553 |
| C12 | H28 | 1.086472 |
| C13 | H31 | 1.091866 |
| C13 | H30 | 1.090981 |
| C13 | H32 | 1.088090 |
| C14 | C19 | 1.511591 |
| C14 | C16 | 1.392038 |
| C15 | C17 | 1.381888 |
| C15 | H33 | 1.078291 |
| C16 | C18 | 1.384487 |
| C16 | H34 | 1.080323 |
| C17 | C18 | 1.378449 |
| C17 | H36 | 1.081694 |
| C20 | H37 | 1.078314 |
| C21 | H38 | 1.078561 |
| C22 | C23 | 1.388899 |
| C22 | C24 | 1.386384 |
| C23 | C25 | 1.385709 |
| C23 | H39 | 1.083338 |
| C24 | C26 | 1.385811 |
| C24 | H40 | 1.081744 |
| C25 | C27 | 1.386401 |
| C25 | H41 | 1.080896 |
| C26 | C27 | 1.385282 |
| C26 | H42 | 1.081115 |
Solvation input
| CPCM Dielectric | -0.03198575Eh |
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 | -1769.53412482 | Eh |
| Nuclear Repulsion | 2727.61178356 | Eh |
| Electronic Energy | -4497.14590838 | Eh |
| One Electron Energy | -7852.20623680 | Eh |
| Two Electron Energy | 3355.06032842 | Eh |
| Potential Energy | -3533.35284063 | Eh |
| Kinetic Energy | 1763.81871581 | Eh |
| Virial Ratio | 2.00324036 | |
| Dispersion correction | -0.025092017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.55763 | -13.36616 | 1.19147 |
| y | 17.94411 | -18.06015 | -0.11604 |
| z | -16.04946 | 14.62029 | -1.42918 |
| μ [Debye] | 4.73866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53412482 | Eh |
| Final Single Point Energy | -1769.55921684 | |
| CPCM Dielectric | -0.03198575 | Eh |
| Nuclear Repulsion | 2727.61178356 | Eh |
| Dispersion correction | -0.025092017 | Eh |
Report data
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