GENERAL INFO
| Title: | difenoconazole_RS_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438290 |
| 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 | 1.734418 |
| Cl2 | C27 | 1.732834 |
| O3 | C9 | 1.391547 |
| O3 | C10 | 1.425699 |
| O4 | C9 | 1.404499 |
| O4 | C12 | 1.419166 |
| O5 | C22 | 1.366337 |
| O5 | C19 | 1.365250 |
| N6 | N7 | 1.334515 |
| N6 | C11 | 1.439401 |
| N6 | C20 | 1.336022 |
| N7 | C21 | 1.308428 |
| N8 | C21 | 1.348609 |
| N8 | C20 | 1.310617 |
| C9 | C13 | 1.527615 |
| C9 | C11 | 1.541086 |
| C10 | C12 | 1.517851 |
| C10 | H28 | 1.097932 |
| C10 | C14 | 1.506298 |
| C11 | H30 | 1.090081 |
| C11 | H29 | 1.088329 |
| C12 | H31 | 1.096027 |
| C12 | H32 | 1.090656 |
| C13 | C16 | 1.393228 |
| C13 | C15 | 1.392527 |
| C14 | H35 | 1.090105 |
| C14 | H34 | 1.090834 |
| C14 | H33 | 1.090392 |
| C15 | C17 | 1.386907 |
| C16 | H36 | 1.080495 |
| C16 | C18 | 1.382338 |
| C17 | H37 | 1.082052 |
| C17 | C19 | 1.383334 |
| C18 | H38 | 1.082328 |
| C18 | C19 | 1.385859 |
| C20 | H39 | 1.079120 |
| C21 | H40 | 1.079032 |
| C22 | C24 | 1.388249 |
| C22 | C23 | 1.389913 |
| C23 | C25 | 1.386610 |
| C23 | H41 | 1.083104 |
| C24 | H42 | 1.082380 |
| C24 | C26 | 1.384808 |
| C25 | H43 | 1.081623 |
| C25 | C27 | 1.385170 |
| C26 | H44 | 1.081448 |
| C26 | C27 | 1.386058 |
Solvation input
| CPCM Dielectric | -0.02745707Eh |
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 | -2044.69573313 | Eh |
| Nuclear Repulsion | 2806.81014755 | Eh |
| Electronic Energy | -4851.50588068 | Eh |
| One Electron Energy | -8384.71591882 | Eh |
| Two Electron Energy | 3533.21003814 | Eh |
| Potential Energy | -4083.39220749 | Eh |
| Kinetic Energy | 2038.69647436 | Eh |
| Virial Ratio | 2.00294269 | |
| Dispersion correction | -0.026666657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.99859 | -26.06753 | 1.93106 |
| y | -0.01655 | 1.21403 | 1.19748 |
| z | -10.91568 | 10.33789 | -0.57779 |
| μ [Debye] | 5.95931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69573313 | Eh |
| Final Single Point Energy | -2044.72239979 | |
| CPCM Dielectric | -0.02745707 | Eh |
| Nuclear Repulsion | 2806.81014755 | Eh |
| Dispersion correction | -0.026666657 | Eh |
Report data
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