GENERAL INFO
| Title: | mefentrifluconazole_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436365 |
| 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 | 1.732641 |
| F2 | C19 | 1.343884 |
| F3 | C19 | 1.333845 |
| F4 | C19 | 1.338162 |
| O5 | C10 | 1.401896 |
| O5 | H35 | 0.971274 |
| O6 | C18 | 1.365615 |
| O6 | C22 | 1.366410 |
| N7 | C20 | 1.332354 |
| N7 | N8 | 1.336424 |
| N7 | C12 | 1.444767 |
| N8 | C21 | 1.310027 |
| N9 | C20 | 1.313346 |
| N9 | C21 | 1.344223 |
| C10 | C12 | 1.548594 |
| C10 | C11 | 1.536305 |
| C10 | C13 | 1.524400 |
| C11 | C15 | 1.395122 |
| C11 | C14 | 1.406111 |
| C12 | H29 | 1.087261 |
| C12 | H28 | 1.091296 |
| C13 | H31 | 1.089515 |
| C13 | H30 | 1.089758 |
| C13 | H32 | 1.091662 |
| C14 | C19 | 1.512405 |
| C14 | C16 | 1.393313 |
| C15 | H33 | 1.081588 |
| C15 | C17 | 1.381421 |
| C16 | C18 | 1.383494 |
| C16 | H34 | 1.080954 |
| C17 | C18 | 1.380168 |
| C17 | H36 | 1.082174 |
| C20 | H37 | 1.078628 |
| C21 | H38 | 1.078755 |
| C22 | C24 | 1.387372 |
| C22 | C23 | 1.389565 |
| C23 | H39 | 1.082657 |
| C23 | C25 | 1.385928 |
| C24 | H40 | 1.082335 |
| C24 | C26 | 1.385335 |
| C25 | H41 | 1.081453 |
| C25 | C27 | 1.385651 |
| C26 | H42 | 1.081440 |
| C26 | C27 | 1.385871 |
Solvation input
| CPCM Dielectric | -0.03138544Eh |
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 | -1769.54721885 | Eh |
| Nuclear Repulsion | 2715.27372614 | Eh |
| Electronic Energy | -4484.82094498 | Eh |
| One Electron Energy | -7827.78809546 | Eh |
| Two Electron Energy | 3342.96715048 | Eh |
| Potential Energy | -3533.35089002 | Eh |
| Kinetic Energy | 1763.80367117 | Eh |
| Virial Ratio | 2.00325634 | |
| Dispersion correction | -0.023917978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.98469 | -13.27202 | 0.71267 |
| y | 17.24426 | -15.88278 | 1.36148 |
| z | -17.39577 | 14.91660 | -2.47917 |
| μ [Debye] | 7.41395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54721885 | Eh |
| Final Single Point Energy | -1769.57113683 | |
| CPCM Dielectric | -0.03138544 | Eh |
| Nuclear Repulsion | 2715.27372614 | Eh |
| Dispersion correction | -0.023917978 | Eh |
Report data
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