GENERAL INFO
| Title: | mefentrifluconazole_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207916 |
| 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 | 1.731971 |
| F2 | C19 | 1.343114 |
| F3 | C19 | 1.337060 |
| F4 | C19 | 1.335185 |
| O5 | C10 | 1.403692 |
| O5 | H35 | 0.962592 |
| O6 | C22 | 1.367871 |
| O6 | C18 | 1.360814 |
| N7 | C12 | 1.442337 |
| N7 | N8 | 1.335910 |
| N7 | C20 | 1.334988 |
| N8 | C21 | 1.308442 |
| N9 | C21 | 1.347417 |
| N9 | C20 | 1.311753 |
| C10 | C12 | 1.539412 |
| C10 | C11 | 1.535122 |
| C10 | C13 | 1.532256 |
| C11 | C14 | 1.408846 |
| C11 | C15 | 1.393740 |
| C12 | H29 | 1.088417 |
| C12 | H28 | 1.088124 |
| C13 | H30 | 1.090485 |
| C13 | H32 | 1.089220 |
| C13 | H31 | 1.087369 |
| C14 | C19 | 1.513638 |
| C14 | C16 | 1.392174 |
| C15 | C17 | 1.382846 |
| C15 | H33 | 1.080096 |
| C16 | C18 | 1.384599 |
| C16 | H34 | 1.080567 |
| C17 | C18 | 1.382514 |
| C17 | H36 | 1.082071 |
| C20 | H37 | 1.078267 |
| C21 | H38 | 1.079248 |
| C22 | C23 | 1.388920 |
| C22 | C24 | 1.386430 |
| C23 | C25 | 1.385489 |
| C23 | H39 | 1.082759 |
| C24 | C26 | 1.386136 |
| C24 | H40 | 1.082445 |
| C25 | C27 | 1.386542 |
| C25 | H41 | 1.081571 |
| C26 | C27 | 1.385493 |
| C26 | H42 | 1.081589 |
Solvation input
| CPCM Dielectric | -0.03021996Eh |
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 | -1769.54727650 | Eh |
| Nuclear Repulsion | 2575.13742622 | Eh |
| Electronic Energy | -4344.68470272 | Eh |
| One Electron Energy | -7546.60033772 | Eh |
| Two Electron Energy | 3201.91563499 | Eh |
| Potential Energy | -3533.34196589 | Eh |
| Kinetic Energy | 1763.79468939 | Eh |
| Virial Ratio | 2.00326148 | |
| Dispersion correction | -0.021837125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.52326 | -6.99858 | -1.47532 |
| y | 18.27621 | -18.83717 | -0.56096 |
| z | -8.82799 | 7.62103 | -1.20696 |
| μ [Debye] | 5.05044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5472765 | Eh |
| Final Single Point Energy | -1769.56911363 | |
| CPCM Dielectric | -0.03021996 | Eh |
| Nuclear Repulsion | 2575.13742622 | Eh |
| Dispersion correction | -0.021837125 | Eh |
Report data
This HTML file
