GENERAL INFO
| Title: | mefentrifluconazole_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207880 |
| 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 | 1.732297 |
| F2 | C19 | 1.343972 |
| F3 | C19 | 1.333834 |
| F4 | C19 | 1.337992 |
| O5 | C10 | 1.403412 |
| O5 | H35 | 0.971144 |
| O6 | C22 | 1.366932 |
| O6 | C18 | 1.361829 |
| N7 | C12 | 1.444852 |
| N7 | N8 | 1.335708 |
| N7 | C20 | 1.332033 |
| N8 | C21 | 1.310064 |
| N9 | C21 | 1.344031 |
| N9 | C20 | 1.313435 |
| C10 | C12 | 1.547467 |
| C10 | C11 | 1.535221 |
| C10 | C13 | 1.525560 |
| C11 | C14 | 1.406237 |
| C11 | C15 | 1.395070 |
| C12 | H28 | 1.091284 |
| C12 | H29 | 1.087349 |
| C13 | H32 | 1.091785 |
| C13 | H31 | 1.089813 |
| C13 | H30 | 1.088778 |
| C14 | C19 | 1.513376 |
| C14 | C16 | 1.394421 |
| C15 | C17 | 1.380421 |
| C15 | H33 | 1.080901 |
| C16 | C18 | 1.383921 |
| C16 | H34 | 1.080332 |
| C17 | C18 | 1.382019 |
| C17 | H36 | 1.082286 |
| C20 | H37 | 1.078814 |
| C21 | H38 | 1.078778 |
| C22 | C23 | 1.389311 |
| C22 | C24 | 1.386525 |
| C23 | C25 | 1.385499 |
| C23 | H39 | 1.082601 |
| C24 | C26 | 1.385986 |
| C24 | H40 | 1.082280 |
| C25 | C27 | 1.386286 |
| C25 | H41 | 1.081388 |
| C26 | C27 | 1.385407 |
| C26 | H42 | 1.081408 |
Solvation input
| CPCM Dielectric | -0.03173604Eh |
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 | -1769.54819611 | Eh |
| Nuclear Repulsion | 2688.57546307 | Eh |
| Electronic Energy | -4458.12365918 | Eh |
| One Electron Energy | -7774.44143640 | Eh |
| Two Electron Energy | 3316.31777722 | Eh |
| Potential Energy | -3533.34648554 | Eh |
| Kinetic Energy | 1763.79828943 | Eh |
| Virial Ratio | 2.00325996 | |
| Dispersion correction | -0.023218148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.30275 | -14.63036 | 0.67239 |
| y | 18.68922 | -17.37710 | 1.31212 |
| z | -16.55488 | 14.16413 | -2.39075 |
| μ [Debye] | 7.13944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54819611 | Eh |
| Final Single Point Energy | -1769.57141426 | |
| CPCM Dielectric | -0.03173604 | Eh |
| Nuclear Repulsion | 2688.57546307 | Eh |
| Dispersion correction | -0.023218148 | Eh |
Report data
This HTML file
