GENERAL INFO
| Title: | difenoconazole_RS_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438282 |
| 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 | 1.734694 |
| Cl2 | C27 | 1.732224 |
| O3 | C10 | 1.426288 |
| O3 | C9 | 1.398650 |
| O4 | C12 | 1.416755 |
| O4 | C9 | 1.402063 |
| O5 | C19 | 1.359946 |
| O5 | C22 | 1.368473 |
| N6 | N7 | 1.334727 |
| N6 | C11 | 1.440710 |
| N6 | C20 | 1.335403 |
| N7 | C21 | 1.307562 |
| N8 | C20 | 1.311374 |
| N8 | C21 | 1.347786 |
| C9 | C11 | 1.539008 |
| C9 | C13 | 1.522313 |
| C10 | C14 | 1.506954 |
| C10 | H28 | 1.096976 |
| C10 | C12 | 1.516062 |
| C11 | H30 | 1.090683 |
| C11 | H29 | 1.086928 |
| C12 | H31 | 1.096724 |
| C12 | H32 | 1.089878 |
| C13 | C16 | 1.392027 |
| C13 | C15 | 1.391846 |
| C14 | H35 | 1.090747 |
| C14 | H34 | 1.090429 |
| C14 | H33 | 1.090008 |
| C15 | C17 | 1.386403 |
| C16 | C18 | 1.382258 |
| C16 | H36 | 1.080523 |
| C17 | H37 | 1.081885 |
| C17 | C19 | 1.387348 |
| C18 | C19 | 1.386342 |
| C18 | H38 | 1.082177 |
| C20 | H39 | 1.078095 |
| C21 | H40 | 1.079085 |
| C22 | C23 | 1.388726 |
| C22 | C24 | 1.385526 |
| C23 | H41 | 1.082465 |
| C23 | C25 | 1.385140 |
| C24 | C26 | 1.386598 |
| C24 | H42 | 1.082281 |
| C25 | H43 | 1.081316 |
| C25 | C27 | 1.386529 |
| C26 | H44 | 1.081276 |
| C26 | C27 | 1.385127 |
Solvation input
| CPCM Dielectric | -0.02964316Eh |
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 | -2044.69800290 | Eh |
| Nuclear Repulsion | 2744.31950627 | Eh |
| Electronic Energy | -4789.01750917 | Eh |
| One Electron Energy | -8259.95030793 | Eh |
| Two Electron Energy | 3470.93279876 | Eh |
| Potential Energy | -4083.40268178 | Eh |
| Kinetic Energy | 2038.70467888 | Eh |
| Virial Ratio | 2.00293977 | |
| Dispersion correction | -0.024694861 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.74681 | -32.85157 | 1.89523 |
| y | -0.06148 | 1.76049 | 1.69902 |
| z | -10.57240 | 10.22290 | -0.34949 |
| μ [Debye] | 6.53035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6980029 | Eh |
| Final Single Point Energy | -2044.72269777 | |
| CPCM Dielectric | -0.02964316 | Eh |
| Nuclear Repulsion | 2744.31950627 | Eh |
| Dispersion correction | -0.024694861 | Eh |
Report data
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