GENERAL INFO
| Title: | mefentrifluconazole_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207802 |
| 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 | 1.732253 |
| F2 | C19 | 1.342936 |
| F3 | C19 | 1.338336 |
| F4 | C19 | 1.335508 |
| O5 | C10 | 1.408353 |
| O5 | H35 | 0.963721 |
| O6 | C22 | 1.369996 |
| O6 | C18 | 1.368149 |
| N7 | C12 | 1.441004 |
| N7 | N8 | 1.336029 |
| N7 | C20 | 1.334587 |
| N8 | C21 | 1.306649 |
| N9 | C21 | 1.346676 |
| N9 | C20 | 1.310483 |
| C10 | C12 | 1.548227 |
| C10 | C11 | 1.531832 |
| C10 | C13 | 1.529786 |
| C11 | C14 | 1.408785 |
| C11 | C15 | 1.393809 |
| C12 | H29 | 1.090321 |
| C12 | H28 | 1.085916 |
| C13 | H30 | 1.091313 |
| C13 | H32 | 1.090198 |
| C13 | H31 | 1.087510 |
| C14 | C19 | 1.511992 |
| C14 | C16 | 1.391987 |
| C15 | C17 | 1.381787 |
| C15 | H33 | 1.079254 |
| C16 | C18 | 1.382639 |
| C16 | H34 | 1.080098 |
| C17 | C18 | 1.380636 |
| C17 | H36 | 1.082045 |
| C20 | H37 | 1.078618 |
| C21 | H38 | 1.078666 |
| C22 | C23 | 1.389335 |
| C22 | C24 | 1.387408 |
| C23 | C25 | 1.386066 |
| C23 | H39 | 1.082885 |
| C24 | C26 | 1.385273 |
| C24 | H40 | 1.082083 |
| C25 | C27 | 1.385881 |
| C25 | H41 | 1.081200 |
| C26 | C27 | 1.385774 |
| C26 | H42 | 1.081191 |
Solvation input
| CPCM Dielectric | -0.03717991Eh |
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 | -1769.53477524 | Eh |
| Nuclear Repulsion | 2688.27177125 | Eh |
| Electronic Energy | -4457.80654649 | Eh |
| One Electron Energy | -7773.75117566 | Eh |
| Two Electron Energy | 3315.94462917 | Eh |
| Potential Energy | -3533.34023543 | Eh |
| Kinetic Energy | 1763.80546019 | Eh |
| Virial Ratio | 2.00324827 | |
| Dispersion correction | -0.024410910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.85531 | -5.85532 | 1.00000 |
| y | 17.44103 | -16.68842 | 0.75261 |
| z | -11.34774 | 9.34714 | -2.00060 |
| μ [Debye] | 5.99821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53477524 | Eh |
| Final Single Point Energy | -1769.55918615 | |
| CPCM Dielectric | -0.03717991 | Eh |
| Nuclear Repulsion | 2688.27177125 | Eh |
| Dispersion correction | -0.024410910 | Eh |
Report data
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