GENERAL INFO
| Title: | difenoconazole_RS_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209863 |
| 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 | 1.733545 |
| Cl2 | C27 | 1.732078 |
| O3 | C10 | 1.425701 |
| O3 | C9 | 1.393727 |
| O4 | C12 | 1.415250 |
| O4 | C9 | 1.402381 |
| O5 | C22 | 1.367798 |
| O5 | C19 | 1.360701 |
| N6 | C11 | 1.437977 |
| N6 | C20 | 1.335607 |
| N6 | N7 | 1.334883 |
| N7 | C21 | 1.308173 |
| N8 | C21 | 1.348416 |
| N8 | C20 | 1.310546 |
| C9 | C11 | 1.535423 |
| C9 | C13 | 1.525910 |
| C10 | C12 | 1.516925 |
| C10 | C14 | 1.506230 |
| C10 | H28 | 1.097469 |
| C11 | H29 | 1.090226 |
| C11 | H30 | 1.087837 |
| C12 | H31 | 1.096698 |
| C12 | H32 | 1.090657 |
| C13 | C15 | 1.393416 |
| C13 | C16 | 1.392274 |
| C14 | H34 | 1.090995 |
| C14 | H33 | 1.090547 |
| C14 | H35 | 1.090051 |
| C15 | C17 | 1.386584 |
| C16 | C18 | 1.382962 |
| C16 | H36 | 1.080950 |
| C17 | C19 | 1.387372 |
| C17 | H37 | 1.082061 |
| C18 | C19 | 1.385778 |
| C18 | H38 | 1.082064 |
| C20 | H39 | 1.078376 |
| C21 | H40 | 1.079125 |
| C22 | C24 | 1.388945 |
| C22 | C23 | 1.386348 |
| C23 | C25 | 1.386094 |
| C23 | H41 | 1.082234 |
| C24 | C26 | 1.385400 |
| C24 | H42 | 1.082406 |
| C25 | C27 | 1.385434 |
| C25 | H43 | 1.081374 |
| C26 | C27 | 1.386256 |
| C26 | H44 | 1.081407 |
Solvation input
| CPCM Dielectric | -0.02977004Eh |
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 | -2044.69929820 | Eh |
| Nuclear Repulsion | 2701.56039440 | Eh |
| Electronic Energy | -4746.25969260 | Eh |
| One Electron Energy | -8173.71576168 | Eh |
| Two Electron Energy | 3427.45606908 | Eh |
| Potential Energy | -4083.39819272 | Eh |
| Kinetic Energy | 2038.69889452 | Eh |
| Virial Ratio | 2.00294325 | |
| Dispersion correction | -0.024388477 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.45999 | -33.56558 | -0.10559 |
| y | 0.00008 | 1.01170 | 1.01178 |
| z | -12.30789 | 10.44804 | -1.85984 |
| μ [Debye] | 5.38829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6992982 | Eh |
| Final Single Point Energy | -2044.72368667 | |
| CPCM Dielectric | -0.02977004 | Eh |
| Nuclear Repulsion | 2701.5603944 | Eh |
| Dispersion correction | -0.024388477 | Eh |
Report data
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