GENERAL INFO
| Title: | difenoconazole_RR_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210177 |
| 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 | 1.730511 |
| Cl2 | C27 | 1.733113 |
| O3 | C10 | 1.428435 |
| O3 | C9 | 1.392313 |
| O4 | C12 | 1.415740 |
| O4 | C9 | 1.398543 |
| O5 | C22 | 1.365696 |
| O5 | C19 | 1.365264 |
| N6 | C11 | 1.437764 |
| N6 | C20 | 1.336374 |
| N6 | N7 | 1.335035 |
| N7 | C21 | 1.307459 |
| N8 | C21 | 1.348616 |
| N8 | C20 | 1.309112 |
| C9 | C11 | 1.532913 |
| C9 | C13 | 1.529914 |
| C10 | C12 | 1.534101 |
| C10 | C14 | 1.511780 |
| C10 | H28 | 1.093583 |
| C11 | H30 | 1.090517 |
| C11 | H29 | 1.089337 |
| C12 | H32 | 1.096572 |
| C12 | H31 | 1.089253 |
| C13 | C16 | 1.394750 |
| C13 | C15 | 1.392883 |
| C14 | H35 | 1.091498 |
| C14 | H33 | 1.090944 |
| C14 | H34 | 1.089728 |
| C15 | C17 | 1.387903 |
| C16 | C18 | 1.381866 |
| C16 | H36 | 1.081556 |
| C17 | C19 | 1.382292 |
| C17 | H37 | 1.082007 |
| C18 | C19 | 1.386748 |
| C18 | H38 | 1.082372 |
| C20 | H39 | 1.078578 |
| C21 | H40 | 1.079003 |
| C22 | C24 | 1.389092 |
| C22 | C23 | 1.387981 |
| C23 | C25 | 1.384997 |
| C23 | H41 | 1.082414 |
| C24 | C26 | 1.386116 |
| C24 | H42 | 1.082479 |
| C25 | C27 | 1.386125 |
| C25 | H43 | 1.081479 |
| C26 | C27 | 1.385376 |
| C26 | H44 | 1.081526 |
Solvation input
| CPCM Dielectric | -0.02894473Eh |
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 | -2044.69477368 | Eh |
| Nuclear Repulsion | 2790.14984879 | Eh |
| Electronic Energy | -4834.84462248 | Eh |
| One Electron Energy | -8351.57532961 | Eh |
| Two Electron Energy | 3516.73070713 | Eh |
| Potential Energy | -4083.39927164 | Eh |
| Kinetic Energy | 2038.70449795 | Eh |
| Virial Ratio | 2.00293828 | |
| Dispersion correction | -0.026208005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.51447 | -23.04763 | 1.46684 |
| y | -9.53303 | 7.94767 | -1.58535 |
| z | -6.08990 | 4.32238 | -1.76751 |
| μ [Debye] | 7.09387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69477368 | Eh |
| Final Single Point Energy | -2044.72098169 | |
| CPCM Dielectric | -0.02894473 | Eh |
| Nuclear Repulsion | 2790.14984879 | Eh |
| Dispersion correction | -0.026208005 | Eh |
Report data
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