GENERAL INFO
| Title: | difenoconazole_RR_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465346 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735814 |
| Cl2 | C27 | 1.731716 |
| O3 | C9 | 1.393544 |
| O3 | C10 | 1.430574 |
| O4 | C9 | 1.392183 |
| O4 | C12 | 1.417596 |
| O5 | C22 | 1.371539 |
| O5 | C19 | 1.356385 |
| N6 | C20 | 1.313327 |
| N6 | N7 | 1.342180 |
| N6 | C11 | 1.447080 |
| N7 | C21 | 1.292622 |
| N8 | H45 | 1.014086 |
| N8 | C21 | 1.356115 |
| N8 | C20 | 1.324738 |
| C9 | C11 | 1.530021 |
| C9 | C13 | 1.525909 |
| C10 | H28 | 1.092837 |
| C10 | C14 | 1.511273 |
| C10 | C12 | 1.534598 |
| C11 | H30 | 1.088227 |
| C11 | H29 | 1.087740 |
| C12 | H32 | 1.095231 |
| C12 | H31 | 1.089295 |
| C13 | C16 | 1.393225 |
| C13 | C15 | 1.392631 |
| C14 | H33 | 1.090131 |
| C14 | H34 | 1.091306 |
| C14 | H35 | 1.090993 |
| C15 | C17 | 1.386509 |
| C16 | C18 | 1.381051 |
| C16 | H36 | 1.081301 |
| C17 | H37 | 1.081755 |
| C17 | C19 | 1.387548 |
| C18 | H38 | 1.082069 |
| C18 | C19 | 1.387949 |
| C20 | H39 | 1.077401 |
| C21 | H40 | 1.076866 |
| C22 | C24 | 1.384197 |
| C22 | C23 | 1.387386 |
| C23 | H41 | 1.082848 |
| C23 | C25 | 1.384772 |
| C24 | C26 | 1.386899 |
| C24 | H42 | 1.082180 |
| C25 | H43 | 1.081284 |
| C25 | C27 | 1.386786 |
| C26 | H44 | 1.081479 |
| C26 | C27 | 1.384718 |
Solvation input
| CPCM Dielectric | -0.10445446Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.15069709 | Eh |
| Nuclear Repulsion | 2748.42216506 | Eh |
| Electronic Energy | -4793.57286215 | Eh |
| One Electron Energy | -8245.01665096 | Eh |
| Two Electron Energy | 3451.44378880 | Eh |
| Potential Energy | -4084.21210647 | Eh |
| Kinetic Energy | 2039.06140938 | Eh |
| Virial Ratio | 2.00298632 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.96441 | 18.11175 | -9.85266 |
| y | -10.31333 | 11.01218 | 0.69885 |
| z | 5.68316 | -8.17171 | -2.48855 |
| μ [Debye] | 25.89096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15069709 | Eh |
| Dispersion correction | -0.02523055 | Eh |
| Final Single Point Energy | -2045.17592764 | Eh |
| CPCM Dielectric | -0.10445446 | Eh |
| Nuclear Repulsion | 2748.42216506 | Eh |
Report data
This HTML file
