GENERAL INFO
| Title: | difenoconazole_RR_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210161 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733924 |
| Cl2 | C27 | 1.732139 |
| O3 | C10 | 1.422801 |
| O3 | C9 | 1.394083 |
| O4 | C12 | 1.418057 |
| O4 | C9 | 1.400590 |
| O5 | C22 | 1.366435 |
| O5 | C19 | 1.360188 |
| N6 | C11 | 1.437964 |
| N6 | C20 | 1.335884 |
| N6 | N7 | 1.335121 |
| N7 | C21 | 1.308173 |
| N8 | C21 | 1.348121 |
| N8 | C20 | 1.310383 |
| C9 | C11 | 1.536423 |
| C9 | C13 | 1.526342 |
| C10 | C12 | 1.521781 |
| C10 | C14 | 1.516091 |
| C10 | H28 | 1.091466 |
| C11 | H29 | 1.088818 |
| C11 | H30 | 1.088808 |
| C12 | H31 | 1.094212 |
| C12 | H32 | 1.091189 |
| C13 | C15 | 1.394031 |
| C13 | C16 | 1.392509 |
| C14 | H35 | 1.091386 |
| C14 | H34 | 1.090950 |
| C14 | H33 | 1.090459 |
| C15 | C17 | 1.385027 |
| C16 | C18 | 1.384644 |
| C16 | H36 | 1.080675 |
| C17 | C19 | 1.386367 |
| C17 | H37 | 1.082055 |
| C18 | C19 | 1.387060 |
| C18 | H38 | 1.082109 |
| C20 | H39 | 1.078451 |
| C21 | H40 | 1.079131 |
| C22 | C24 | 1.388808 |
| C22 | C23 | 1.387366 |
| C23 | C25 | 1.385322 |
| C23 | H41 | 1.082380 |
| C24 | C26 | 1.386101 |
| C24 | H42 | 1.082490 |
| C25 | C27 | 1.385769 |
| C25 | H43 | 1.081481 |
| C26 | C27 | 1.386073 |
| C26 | H44 | 1.081449 |
Solvation input
| CPCM Dielectric | -0.02844043Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69781841 | Eh |
| Nuclear Repulsion | 2704.04377143 | Eh |
| Electronic Energy | -4748.74158984 | Eh |
| One Electron Energy | -8178.42315373 | Eh |
| Two Electron Energy | 3429.68156389 | Eh |
| Potential Energy | -4083.39044815 | Eh |
| Kinetic Energy | 2038.69262974 | Eh |
| Virial Ratio | 2.00294561 | |
| Dispersion correction | -0.024864669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.32975 | -21.20067 | -0.87092 |
| y | 1.80836 | -2.80195 | -0.99359 |
| z | -7.27252 | 6.90835 | -0.36417 |
| μ [Debye] | 3.48360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69781841 | Eh |
| Final Single Point Energy | -2044.72268308 | |
| CPCM Dielectric | -0.02844043 | Eh |
| Nuclear Repulsion | 2704.04377143 | Eh |
| Dispersion correction | -0.024864669 | Eh |
Report data
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