GENERAL INFO
| Title: | difenoconazole_RR_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466362 |
| 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 | 1.733583 |
| Cl2 | C27 | 1.732256 |
| O3 | C10 | 1.427883 |
| O3 | C9 | 1.388411 |
| O4 | C12 | 1.421910 |
| O4 | C9 | 1.395445 |
| O5 | C22 | 1.370855 |
| O5 | C19 | 1.357333 |
| N6 | N7 | 1.343276 |
| N6 | C11 | 1.448652 |
| N6 | C20 | 1.313700 |
| N7 | C21 | 1.293152 |
| N8 | C21 | 1.356100 |
| N8 | H45 | 1.014436 |
| N8 | C20 | 1.324959 |
| C9 | C11 | 1.534146 |
| C9 | C13 | 1.527126 |
| C10 | C12 | 1.537733 |
| C10 | H28 | 1.091503 |
| C10 | C14 | 1.513161 |
| C11 | H29 | 1.089365 |
| C11 | H30 | 1.087164 |
| C12 | H32 | 1.093256 |
| C12 | H31 | 1.089253 |
| C13 | C15 | 1.394623 |
| C13 | C16 | 1.391025 |
| C14 | H34 | 1.091268 |
| C14 | H33 | 1.089998 |
| C14 | H35 | 1.090394 |
| C15 | C17 | 1.383203 |
| C16 | H36 | 1.081318 |
| C16 | C18 | 1.385103 |
| C17 | C19 | 1.388282 |
| C17 | H37 | 1.082318 |
| C18 | H38 | 1.081820 |
| C18 | C19 | 1.387317 |
| C20 | H39 | 1.077824 |
| C21 | H40 | 1.077069 |
| C22 | C23 | 1.385222 |
| C22 | C24 | 1.388183 |
| C23 | C25 | 1.386878 |
| C23 | H41 | 1.082441 |
| C24 | C26 | 1.385240 |
| C24 | H42 | 1.082818 |
| C25 | H43 | 1.081535 |
| C25 | C27 | 1.385250 |
| C26 | H44 | 1.081540 |
| C26 | C27 | 1.387052 |
Solvation input
| CPCM Dielectric | -0.10666810Eh |
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 | -2045.14781168 | Eh |
| Nuclear Repulsion | 2787.84116173 | Eh |
| Electronic Energy | -4832.98897340 | Eh |
| One Electron Energy | -8323.51985719 | Eh |
| Two Electron Energy | 3490.53088379 | Eh |
| Potential Energy | -4084.19001321 | Eh |
| Kinetic Energy | 2039.04220153 | Eh |
| Virial Ratio | 2.00299435 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.45718 | 13.53082 | -6.92636 |
| y | -7.13202 | 10.82401 | 3.69199 |
| z | 8.83608 | -5.82185 | 3.01423 |
| μ [Debye] | 21.37089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14781168 | Eh |
| Dispersion correction | -0.02611731 | Eh |
| Final Single Point Energy | -2045.17392899 | Eh |
| CPCM Dielectric | -0.1066681 | Eh |
| Nuclear Repulsion | 2787.84116173 | Eh |
Report data
This HTML file
