GENERAL INFO
| Title: | mefentrifluconazole_CONF195_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436335 |
| 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 | 1.731943 |
| F2 | C19 | 1.333183 |
| F3 | C19 | 1.343763 |
| F4 | C19 | 1.338208 |
| O5 | H35 | 0.963061 |
| O5 | C10 | 1.403137 |
| O6 | C18 | 1.366359 |
| O6 | C22 | 1.371690 |
| N7 | N8 | 1.334699 |
| N7 | C12 | 1.442897 |
| N7 | C20 | 1.335029 |
| N8 | C21 | 1.306709 |
| N9 | C20 | 1.309771 |
| N9 | C21 | 1.346251 |
| C10 | C13 | 1.529203 |
| C10 | C11 | 1.536121 |
| C10 | C12 | 1.542252 |
| C11 | C14 | 1.406322 |
| C11 | C15 | 1.396731 |
| C12 | H28 | 1.088988 |
| C12 | H29 | 1.088345 |
| C13 | H31 | 1.091259 |
| C13 | H32 | 1.087326 |
| C13 | H30 | 1.090677 |
| C14 | C19 | 1.512144 |
| C14 | C16 | 1.393909 |
| C15 | H33 | 1.080956 |
| C15 | C17 | 1.380441 |
| C16 | H34 | 1.079891 |
| C16 | C18 | 1.382716 |
| C17 | H36 | 1.081934 |
| C17 | C18 | 1.381283 |
| C20 | H37 | 1.078877 |
| C21 | H38 | 1.078665 |
| C22 | C23 | 1.386790 |
| C22 | C24 | 1.389649 |
| C23 | C25 | 1.385478 |
| C23 | H39 | 1.082037 |
| C24 | H40 | 1.082985 |
| C24 | C26 | 1.385853 |
| C25 | C27 | 1.385610 |
| C25 | H41 | 1.081153 |
| C26 | H42 | 1.081122 |
| C26 | C27 | 1.385940 |
Solvation input
| CPCM Dielectric | -0.04136252Eh |
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 | -1769.53323766 | Eh |
| Nuclear Repulsion | 2743.16268090 | Eh |
| Electronic Energy | -4512.69591856 | Eh |
| One Electron Energy | -7883.94809273 | Eh |
| Two Electron Energy | 3371.25217417 | Eh |
| Potential Energy | -3533.35091321 | Eh |
| Kinetic Energy | 1763.81767555 | Eh |
| Virial Ratio | 2.00324045 | |
| Dispersion correction | -0.024809675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.35139 | -14.16034 | 1.19104 |
| y | 13.14898 | -13.19158 | -0.04261 |
| z | -20.92134 | 17.28382 | -3.63751 |
| μ [Debye] | 9.72945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53323766 | Eh |
| Final Single Point Energy | -1769.55804734 | |
| CPCM Dielectric | -0.04136252 | Eh |
| Nuclear Repulsion | 2743.1626809 | Eh |
| Dispersion correction | -0.024809675 | Eh |
Report data
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