GENERAL INFO
| Title: | difenoconazole_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210178 |
| 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 | 1.732455 |
| Cl2 | C27 | 1.732547 |
| O3 | C10 | 1.427017 |
| O3 | C9 | 1.392586 |
| O4 | C12 | 1.417519 |
| O4 | C9 | 1.397309 |
| O5 | C22 | 1.365605 |
| O5 | C19 | 1.363685 |
| N6 | C11 | 1.440053 |
| N6 | C20 | 1.336017 |
| N6 | N7 | 1.334823 |
| N7 | C21 | 1.307314 |
| N8 | C21 | 1.348018 |
| N8 | C20 | 1.310668 |
| C9 | C11 | 1.533130 |
| C9 | C13 | 1.527852 |
| C10 | C12 | 1.536655 |
| C10 | C14 | 1.512068 |
| C10 | H28 | 1.092944 |
| C11 | H29 | 1.090165 |
| C11 | H30 | 1.087286 |
| C12 | H32 | 1.096043 |
| C12 | H31 | 1.089538 |
| C13 | C16 | 1.392393 |
| C13 | C15 | 1.391911 |
| C14 | H34 | 1.091537 |
| C14 | H35 | 1.091109 |
| C14 | H33 | 1.090117 |
| C15 | C17 | 1.385606 |
| C16 | C18 | 1.382977 |
| C16 | H36 | 1.080934 |
| C17 | C19 | 1.384504 |
| C17 | H37 | 1.081874 |
| C18 | C19 | 1.386265 |
| C18 | H38 | 1.082069 |
| C20 | H39 | 1.078375 |
| C21 | H40 | 1.078925 |
| C22 | C24 | 1.388766 |
| C22 | C23 | 1.387449 |
| C23 | C25 | 1.385202 |
| C23 | H41 | 1.082044 |
| C24 | C26 | 1.385837 |
| C24 | H42 | 1.081970 |
| C25 | C27 | 1.385525 |
| C25 | H43 | 1.081291 |
| C26 | C27 | 1.385455 |
| C26 | H44 | 1.081191 |
Solvation input
| CPCM Dielectric | -0.02801280Eh |
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 | -2044.69662721 | Eh |
| Nuclear Repulsion | 2800.00283293 | Eh |
| Electronic Energy | -4844.69946014 | Eh |
| One Electron Energy | -8370.97815730 | Eh |
| Two Electron Energy | 3526.27869716 | Eh |
| Potential Energy | -4083.41114280 | Eh |
| Kinetic Energy | 2038.71451559 | Eh |
| Virial Ratio | 2.00293426 | |
| Dispersion correction | -0.026691604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.81524 | -22.03303 | 1.78220 |
| y | -6.70101 | 5.40587 | -1.29515 |
| z | -9.50532 | 8.19459 | -1.31073 |
| μ [Debye] | 6.51597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69662721 | Eh |
| Final Single Point Energy | -2044.72331881 | |
| CPCM Dielectric | -0.0280128 | Eh |
| Nuclear Repulsion | 2800.00283293 | Eh |
| Dispersion correction | -0.026691604 | Eh |
Report data
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