GENERAL INFO
| Title: | mefentrifluconazole_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436355 |
| 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 | 1.732236 |
| F2 | C19 | 1.342882 |
| F3 | C19 | 1.336628 |
| F4 | C19 | 1.336201 |
| O5 | C10 | 1.406431 |
| O5 | H35 | 0.963735 |
| O6 | C22 | 1.367112 |
| O6 | C18 | 1.361734 |
| N7 | C12 | 1.439876 |
| N7 | C20 | 1.335046 |
| N7 | N8 | 1.334479 |
| N8 | C21 | 1.309399 |
| N9 | C21 | 1.346691 |
| N9 | C20 | 1.310795 |
| C10 | C13 | 1.531349 |
| C10 | C11 | 1.534074 |
| C10 | C12 | 1.549481 |
| C11 | C14 | 1.408934 |
| C11 | C15 | 1.394812 |
| C12 | H29 | 1.090213 |
| C12 | H28 | 1.086867 |
| C13 | H31 | 1.087611 |
| C13 | H32 | 1.091002 |
| C13 | H30 | 1.091914 |
| C14 | C19 | 1.513122 |
| C14 | C16 | 1.393589 |
| C15 | H33 | 1.079067 |
| C15 | C17 | 1.381023 |
| C16 | H34 | 1.080282 |
| C16 | C18 | 1.384802 |
| C17 | H36 | 1.082268 |
| C17 | C18 | 1.380472 |
| C20 | H37 | 1.079123 |
| C21 | H38 | 1.079058 |
| C22 | C24 | 1.389131 |
| C22 | C23 | 1.386494 |
| C23 | H39 | 1.082293 |
| C23 | C25 | 1.385843 |
| C24 | H40 | 1.082661 |
| C24 | C26 | 1.385548 |
| C25 | H41 | 1.081397 |
| C25 | C27 | 1.385481 |
| C26 | C27 | 1.386313 |
| C26 | H42 | 1.081401 |
Solvation input
| CPCM Dielectric | -0.02874835Eh |
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 | -1769.54503733 | Eh |
| Nuclear Repulsion | 2701.08697467 | Eh |
| Electronic Energy | -4470.63201200 | Eh |
| One Electron Energy | -7799.02062845 | Eh |
| Two Electron Energy | 3328.38861645 | Eh |
| Potential Energy | -3533.34091586 | Eh |
| Kinetic Energy | 1763.79587853 | Eh |
| Virial Ratio | 2.00325954 | |
| Dispersion correction | -0.024226076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.81433 | -13.85253 | 0.96180 |
| y | 20.30546 | -20.34870 | -0.04323 |
| z | -13.81749 | 12.45308 | -1.36441 |
| μ [Debye] | 4.24454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54503733 | Eh |
| Final Single Point Energy | -1769.5692634 | |
| CPCM Dielectric | -0.02874835 | Eh |
| Nuclear Repulsion | 2701.08697467 | Eh |
| Dispersion correction | -0.024226076 | Eh |
Report data
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