GENERAL INFO
| Title: | mefentrifluconazole_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207899 |
| 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 | 1.732421 |
| F2 | C19 | 1.334055 |
| F3 | C19 | 1.334757 |
| F4 | C19 | 1.345514 |
| O5 | C10 | 1.401842 |
| O5 | H35 | 0.971717 |
| O6 | C22 | 1.367711 |
| O6 | C18 | 1.362430 |
| N7 | C12 | 1.447341 |
| N7 | N8 | 1.337335 |
| N7 | C20 | 1.332644 |
| N8 | C21 | 1.310327 |
| N9 | C21 | 1.343519 |
| N9 | C20 | 1.312955 |
| C10 | C12 | 1.549748 |
| C10 | C13 | 1.532287 |
| C10 | C11 | 1.531445 |
| C11 | C14 | 1.409916 |
| C11 | C15 | 1.394042 |
| C12 | H29 | 1.091276 |
| C12 | H28 | 1.085640 |
| C13 | H31 | 1.091799 |
| C13 | H30 | 1.090861 |
| C13 | H32 | 1.088572 |
| C14 | C19 | 1.515640 |
| C14 | C16 | 1.392900 |
| C15 | C17 | 1.382641 |
| C15 | H33 | 1.079472 |
| C16 | C18 | 1.383006 |
| C16 | H34 | 1.080343 |
| C17 | C18 | 1.381528 |
| C17 | H36 | 1.082020 |
| C20 | H37 | 1.078714 |
| C21 | H38 | 1.078590 |
| C22 | C23 | 1.388825 |
| C22 | C24 | 1.385908 |
| C23 | C25 | 1.385279 |
| C23 | H39 | 1.082480 |
| C24 | C26 | 1.386292 |
| C24 | H40 | 1.082223 |
| C25 | C27 | 1.386274 |
| C25 | H41 | 1.081295 |
| C26 | C27 | 1.385123 |
| C26 | H42 | 1.081382 |
Solvation input
| CPCM Dielectric | -0.03173271Eh |
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 | -1769.54503595 | Eh |
| Nuclear Repulsion | 2568.37097257 | Eh |
| Electronic Energy | -4337.91600852 | Eh |
| One Electron Energy | -7533.62098684 | Eh |
| Two Electron Energy | 3195.70497832 | Eh |
| Potential Energy | -3533.34376434 | Eh |
| Kinetic Energy | 1763.79872839 | Eh |
| Virial Ratio | 2.00325792 | |
| Dispersion correction | -0.021477626 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.40050 | -6.22485 | -1.82435 |
| y | 21.27242 | -19.96311 | 1.30931 |
| z | 3.59045 | -3.36221 | 0.22824 |
| μ [Debye] | 5.73717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54503595 | Eh |
| Final Single Point Energy | -1769.56651358 | |
| CPCM Dielectric | -0.03173271 | Eh |
| Nuclear Repulsion | 2568.37097257 | Eh |
| Dispersion correction | -0.021477626 | Eh |
Report data
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