GENERAL INFO
| Title: | mefentrifluconazole_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436318 |
| 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 | 1.732580 |
| F2 | C19 | 1.343492 |
| F3 | C19 | 1.334581 |
| F4 | C19 | 1.338395 |
| O5 | C10 | 1.404946 |
| O5 | H35 | 0.970779 |
| O6 | C18 | 1.370944 |
| O6 | C22 | 1.370489 |
| N7 | C20 | 1.331444 |
| N7 | N8 | 1.339330 |
| N7 | C12 | 1.443897 |
| N8 | C21 | 1.309125 |
| N9 | C20 | 1.312936 |
| N9 | C21 | 1.343878 |
| C10 | C12 | 1.548568 |
| C10 | C11 | 1.536344 |
| C10 | C13 | 1.523921 |
| C11 | C15 | 1.395626 |
| C11 | C14 | 1.405781 |
| C12 | H29 | 1.086656 |
| C12 | H28 | 1.090282 |
| C13 | H32 | 1.088903 |
| C13 | H31 | 1.089850 |
| C13 | H30 | 1.091060 |
| C14 | C19 | 1.511352 |
| C14 | C16 | 1.393739 |
| C15 | H33 | 1.081647 |
| C15 | C17 | 1.380946 |
| C16 | C18 | 1.382715 |
| C16 | H34 | 1.080715 |
| C17 | C18 | 1.379706 |
| C17 | H36 | 1.081760 |
| C20 | H37 | 1.078049 |
| C21 | H38 | 1.078408 |
| C22 | C24 | 1.387456 |
| C22 | C23 | 1.389335 |
| C23 | H39 | 1.082632 |
| C23 | C25 | 1.386217 |
| C24 | H40 | 1.081999 |
| C24 | C26 | 1.385177 |
| C25 | H41 | 1.081122 |
| C25 | C27 | 1.385570 |
| C26 | H42 | 1.081156 |
| C26 | C27 | 1.385880 |
Solvation input
| CPCM Dielectric | -0.03639014Eh |
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 | -1769.53677579 | Eh |
| Nuclear Repulsion | 2725.56780733 | Eh |
| Electronic Energy | -4495.10458312 | Eh |
| One Electron Energy | -7848.40630457 | Eh |
| Two Electron Energy | 3353.30172145 | Eh |
| Potential Energy | -3533.34395291 | Eh |
| Kinetic Energy | 1763.80717712 | Eh |
| Virial Ratio | 2.00324843 | |
| Dispersion correction | -0.024322598 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.57663 | -12.92345 | 0.65318 |
| y | 16.50427 | -15.09662 | 1.40765 |
| z | -17.93074 | 15.28235 | -2.64840 |
| μ [Debye] | 7.80217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53677579 | Eh |
| Final Single Point Energy | -1769.56109839 | |
| CPCM Dielectric | -0.03639014 | Eh |
| Nuclear Repulsion | 2725.56780733 | Eh |
| Dispersion correction | -0.024322598 | Eh |
Report data
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