GENERAL INFO
| Title: | mefentrifluconazole_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207883 |
| 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 | 1.732187 |
| F2 | C19 | 1.333904 |
| F3 | C19 | 1.337882 |
| F4 | C19 | 1.343831 |
| O5 | C10 | 1.403961 |
| O5 | H35 | 0.971224 |
| O6 | C22 | 1.366576 |
| O6 | C18 | 1.362734 |
| N7 | C12 | 1.445190 |
| N7 | N8 | 1.335822 |
| N7 | C20 | 1.331684 |
| N8 | C21 | 1.310036 |
| N9 | C21 | 1.343887 |
| N9 | C20 | 1.313694 |
| C10 | C12 | 1.546797 |
| C10 | C11 | 1.534817 |
| C10 | C13 | 1.525584 |
| C11 | C14 | 1.406481 |
| C11 | C15 | 1.394830 |
| C12 | H28 | 1.091149 |
| C12 | H29 | 1.087088 |
| C13 | H30 | 1.091735 |
| C13 | H32 | 1.089701 |
| C13 | H31 | 1.088679 |
| C14 | C19 | 1.513556 |
| C14 | C16 | 1.394092 |
| C15 | C17 | 1.380830 |
| C15 | H33 | 1.081110 |
| C16 | C18 | 1.383895 |
| C16 | H34 | 1.080464 |
| C17 | C18 | 1.381603 |
| C17 | H36 | 1.082246 |
| C20 | H37 | 1.078799 |
| C21 | H38 | 1.078722 |
| C22 | C24 | 1.389593 |
| C22 | C23 | 1.386739 |
| C23 | C25 | 1.386043 |
| C23 | H39 | 1.082586 |
| C24 | C26 | 1.385605 |
| C24 | H40 | 1.082719 |
| C25 | C27 | 1.385695 |
| C25 | H41 | 1.081584 |
| C26 | C27 | 1.386505 |
| C26 | H42 | 1.081591 |
Solvation input
| CPCM Dielectric | -0.03179485Eh |
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 | -1769.54826794 | Eh |
| Nuclear Repulsion | 2689.20554883 | Eh |
| Electronic Energy | -4458.75381677 | Eh |
| One Electron Energy | -7775.69888269 | Eh |
| Two Electron Energy | 3316.94506592 | Eh |
| Potential Energy | -3533.34514570 | Eh |
| Kinetic Energy | 1763.79687775 | Eh |
| Virial Ratio | 2.00326080 | |
| Dispersion correction | -0.023223104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.45838 | -14.74379 | 0.71460 |
| y | 19.01862 | -17.61390 | 1.40472 |
| z | -15.80688 | 13.46558 | -2.34130 |
| μ [Debye] | 7.17381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54826794 | Eh |
| Final Single Point Energy | -1769.57149105 | |
| CPCM Dielectric | -0.03179485 | Eh |
| Nuclear Repulsion | 2689.20554883 | Eh |
| Dispersion correction | -0.023223104 | Eh |
Report data
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