GENERAL INFO
| Title: | difenoconazole_RR_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438524 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732799 |
| Cl2 | C27 | 1.732697 |
| O3 | C10 | 1.426028 |
| O3 | C9 | 1.391624 |
| O4 | C9 | 1.397106 |
| O4 | C12 | 1.417926 |
| O5 | C22 | 1.365587 |
| O5 | C19 | 1.364452 |
| N6 | C11 | 1.439762 |
| N6 | C20 | 1.336010 |
| N6 | N7 | 1.334838 |
| N7 | C21 | 1.307048 |
| N8 | C20 | 1.310689 |
| N8 | C21 | 1.348163 |
| C9 | C13 | 1.527473 |
| C9 | C11 | 1.533125 |
| C10 | C14 | 1.512351 |
| C10 | H28 | 1.092623 |
| C10 | C12 | 1.537389 |
| C11 | H29 | 1.090271 |
| C11 | H30 | 1.087657 |
| C12 | H31 | 1.089254 |
| C12 | H32 | 1.095592 |
| C13 | C16 | 1.391866 |
| C13 | C15 | 1.393130 |
| C14 | H35 | 1.089999 |
| C14 | H33 | 1.091408 |
| C14 | H34 | 1.090928 |
| C15 | C17 | 1.385076 |
| C16 | H36 | 1.080965 |
| C16 | C18 | 1.383590 |
| C17 | H37 | 1.082355 |
| C17 | C19 | 1.386614 |
| C18 | H38 | 1.081927 |
| C18 | C19 | 1.383295 |
| C20 | H39 | 1.078480 |
| C21 | H40 | 1.078836 |
| C22 | C23 | 1.387730 |
| C22 | C24 | 1.389126 |
| C23 | H41 | 1.082025 |
| C23 | C25 | 1.384935 |
| C24 | H42 | 1.082440 |
| C24 | C26 | 1.386124 |
| C25 | C27 | 1.385637 |
| C25 | H43 | 1.081252 |
| C26 | C27 | 1.385398 |
| C26 | H44 | 1.081226 |
Solvation input
| CPCM Dielectric | -0.02756114Eh |
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 | -2044.69631196 | Eh |
| Nuclear Repulsion | 2803.57745849 | Eh |
| Electronic Energy | -4848.27377044 | Eh |
| One Electron Energy | -8378.17033807 | Eh |
| Two Electron Energy | 3529.89656763 | Eh |
| Potential Energy | -4083.41256225 | Eh |
| Kinetic Energy | 2038.71625029 | Eh |
| Virial Ratio | 2.00293325 | |
| Dispersion correction | -0.026685501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.90015 | -25.83783 | 2.06232 |
| y | -5.10332 | 3.69288 | -1.41044 |
| z | -10.76137 | 9.94106 | -0.82031 |
| μ [Debye] | 6.68421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69631196 | Eh |
| Final Single Point Energy | -2044.72299746 | |
| CPCM Dielectric | -0.02756114 | Eh |
| Nuclear Repulsion | 2803.57745849 | Eh |
| Dispersion correction | -0.026685501 | Eh |
Report data
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