GENERAL INFO
| Title: | difenoconazole_RR_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210174 |
| 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 | 1.733500 |
| Cl2 | C27 | 1.732069 |
| O3 | C10 | 1.431243 |
| O3 | C9 | 1.401318 |
| O4 | C12 | 1.413827 |
| O4 | C9 | 1.392482 |
| O5 | C22 | 1.368397 |
| O5 | C19 | 1.359874 |
| N6 | C11 | 1.439889 |
| N6 | C20 | 1.335839 |
| N6 | N7 | 1.334527 |
| N7 | C21 | 1.307263 |
| N8 | C21 | 1.348168 |
| N8 | C20 | 1.310922 |
| C9 | C11 | 1.533120 |
| C9 | C13 | 1.527376 |
| C10 | C12 | 1.528030 |
| C10 | C14 | 1.509924 |
| C10 | H28 | 1.094314 |
| C11 | H30 | 1.090156 |
| C11 | H29 | 1.087531 |
| C12 | H32 | 1.097182 |
| C12 | H31 | 1.089279 |
| C13 | C15 | 1.393591 |
| C13 | C16 | 1.390927 |
| C14 | H34 | 1.091510 |
| C14 | H35 | 1.091036 |
| C14 | H33 | 1.090241 |
| C15 | C17 | 1.384235 |
| C16 | C18 | 1.384230 |
| C16 | H36 | 1.080543 |
| C17 | C19 | 1.387279 |
| C17 | H37 | 1.082145 |
| C18 | C19 | 1.386731 |
| C18 | H38 | 1.081582 |
| C20 | H39 | 1.078392 |
| C21 | H40 | 1.079005 |
| C22 | C23 | 1.388760 |
| C22 | C24 | 1.385607 |
| C23 | C25 | 1.385202 |
| C23 | H41 | 1.082507 |
| C24 | C26 | 1.386478 |
| C24 | H42 | 1.082242 |
| C25 | C27 | 1.386598 |
| C25 | H43 | 1.081412 |
| C26 | C27 | 1.385163 |
| C26 | H44 | 1.081291 |
Solvation input
| CPCM Dielectric | -0.02898530Eh |
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 | -2044.69788740 | Eh |
| Nuclear Repulsion | 2767.58042728 | Eh |
| Electronic Energy | -4812.27831467 | Eh |
| One Electron Energy | -8306.17181974 | Eh |
| Two Electron Energy | 3493.89350507 | Eh |
| Potential Energy | -4083.40552485 | Eh |
| Kinetic Energy | 2038.70763745 | Eh |
| Virial Ratio | 2.00293826 | |
| Dispersion correction | -0.025568122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.64529 | -17.72430 | 0.92098 |
| y | -5.65977 | 3.69782 | -1.96196 |
| z | 12.76108 | -11.93714 | 0.82394 |
| μ [Debye] | 5.89366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6978874 | Eh |
| Final Single Point Energy | -2044.72345552 | |
| CPCM Dielectric | -0.0289853 | Eh |
| Nuclear Repulsion | 2767.58042728 | Eh |
| Dispersion correction | -0.025568122 | Eh |
Report data
This HTML file
