GENERAL INFO
| Title: | difenoconazole_RR_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465248 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734394 |
| Cl2 | C27 | 1.731990 |
| O3 | C9 | 1.393623 |
| O3 | C10 | 1.433186 |
| O4 | C12 | 1.421220 |
| O4 | C9 | 1.400361 |
| O5 | C22 | 1.371500 |
| O5 | C19 | 1.355299 |
| N6 | N7 | 1.337708 |
| N6 | C11 | 1.450687 |
| N6 | C20 | 1.324341 |
| N7 | C21 | 1.320480 |
| N7 | H45 | 1.015984 |
| N8 | C21 | 1.321752 |
| N8 | C20 | 1.322611 |
| C9 | C11 | 1.541125 |
| C9 | C13 | 1.523779 |
| C10 | C12 | 1.514771 |
| C10 | C14 | 1.506610 |
| C10 | H28 | 1.096485 |
| C11 | H30 | 1.087780 |
| C11 | H29 | 1.090775 |
| C12 | H31 | 1.089073 |
| C12 | H32 | 1.096137 |
| C13 | C16 | 1.393792 |
| C13 | C15 | 1.393106 |
| C14 | H34 | 1.090647 |
| C14 | H35 | 1.090780 |
| C14 | H33 | 1.090144 |
| C15 | C17 | 1.386764 |
| C16 | H36 | 1.080826 |
| C16 | C18 | 1.381180 |
| C17 | C19 | 1.388129 |
| C17 | H37 | 1.081726 |
| C18 | H38 | 1.082329 |
| C18 | C19 | 1.387661 |
| C20 | H39 | 1.079378 |
| C21 | H40 | 1.078407 |
| C22 | C24 | 1.384775 |
| C22 | C23 | 1.387862 |
| C23 | H41 | 1.082939 |
| C23 | C25 | 1.385229 |
| C24 | H42 | 1.082589 |
| C24 | C26 | 1.386592 |
| C25 | C27 | 1.386956 |
| C25 | H43 | 1.081617 |
| C26 | C27 | 1.385104 |
| C26 | H44 | 1.081600 |
Solvation input
| CPCM Dielectric | -0.10482349Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13788708 | Eh |
| Nuclear Repulsion | 2779.82496716 | Eh |
| Electronic Energy | -4824.96285424 | Eh |
| One Electron Energy | -8305.33796174 | Eh |
| Two Electron Energy | 3480.37510750 | Eh |
| Potential Energy | -4084.14437835 | Eh |
| Kinetic Energy | 2039.00649127 | Eh |
| Virial Ratio | 2.00300705 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.41639 | -22.71762 | 7.69877 |
| y | 16.49723 | -14.66000 | 1.83723 |
| z | -9.31442 | 10.77989 | 1.46547 |
| μ [Debye] | 20.46014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13788708 | Eh |
| Dispersion correction | -0.02552926 | Eh |
| Final Single Point Energy | -2045.16341634 | Eh |
| CPCM Dielectric | -0.10482349 | Eh |
| Nuclear Repulsion | 2779.82496716 | Eh |
Report data
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