GENERAL INFO
| Title: | mefentrifluconazole_CONF211_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207891 |
| 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 | 1.731641 |
| F2 | C19 | 1.344046 |
| F3 | C19 | 1.339427 |
| F4 | C19 | 1.331281 |
| O5 | C10 | 1.399732 |
| O5 | H35 | 0.962912 |
| O6 | C22 | 1.367793 |
| O6 | C18 | 1.359522 |
| N7 | C12 | 1.441343 |
| N7 | C20 | 1.336388 |
| N7 | N8 | 1.333941 |
| N8 | C21 | 1.307739 |
| N9 | C21 | 1.347885 |
| N9 | C20 | 1.310383 |
| C10 | C12 | 1.541066 |
| C10 | C11 | 1.537741 |
| C10 | C13 | 1.531413 |
| C11 | C14 | 1.405912 |
| C11 | C15 | 1.397459 |
| C12 | H28 | 1.089653 |
| C12 | H29 | 1.089051 |
| C13 | H30 | 1.091675 |
| C13 | H32 | 1.091123 |
| C13 | H31 | 1.087709 |
| C14 | C19 | 1.513922 |
| C14 | C16 | 1.396600 |
| C15 | C17 | 1.378669 |
| C15 | H33 | 1.081048 |
| C16 | C18 | 1.383190 |
| C16 | H34 | 1.079540 |
| C17 | C18 | 1.383661 |
| C17 | H36 | 1.082379 |
| C20 | H37 | 1.079226 |
| C21 | H38 | 1.079123 |
| C22 | C23 | 1.388592 |
| C22 | C24 | 1.386556 |
| C23 | C25 | 1.385663 |
| C23 | H39 | 1.082628 |
| C24 | C26 | 1.385857 |
| C24 | H40 | 1.082363 |
| C25 | C27 | 1.386436 |
| C25 | H41 | 1.081437 |
| C26 | C27 | 1.385547 |
| C26 | H42 | 1.081535 |
Solvation input
| CPCM Dielectric | -0.03702827Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54252110 | Eh |
| Nuclear Repulsion | 2698.09502004 | Eh |
| Electronic Energy | -4467.63754114 | Eh |
| One Electron Energy | -7793.69198990 | Eh |
| Two Electron Energy | 3326.05444876 | Eh |
| Potential Energy | -3533.33661846 | Eh |
| Kinetic Energy | 1763.79409735 | Eh |
| Virial Ratio | 2.00325912 | |
| Dispersion correction | -0.023675170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.65152 | -15.35556 | 0.29596 |
| y | 14.49974 | -14.65227 | -0.15252 |
| z | -20.77161 | 17.22745 | -3.54416 |
| μ [Debye] | 9.04821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5425211 | Eh |
| Final Single Point Energy | -1769.56619627 | |
| CPCM Dielectric | -0.03702827 | Eh |
| Nuclear Repulsion | 2698.09502004 | Eh |
| Dispersion correction | -0.023675170 | Eh |
Report data
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