GENERAL INFO
| Title: | difenoconazole_RR_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465262 |
| 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 | 1.734879 |
| Cl2 | C27 | 1.731418 |
| O3 | C10 | 1.433866 |
| O3 | C9 | 1.391628 |
| O4 | C9 | 1.397242 |
| O4 | C12 | 1.420449 |
| O5 | C22 | 1.374628 |
| O5 | C19 | 1.361115 |
| N6 | C20 | 1.324682 |
| N6 | N7 | 1.335772 |
| N6 | C11 | 1.447223 |
| N7 | H45 | 1.016621 |
| N7 | C21 | 1.317752 |
| N8 | C21 | 1.324055 |
| N8 | C20 | 1.322969 |
| C9 | C11 | 1.533901 |
| C9 | C13 | 1.529588 |
| C10 | H28 | 1.092154 |
| C10 | C12 | 1.533777 |
| C10 | C14 | 1.510958 |
| C11 | H30 | 1.089981 |
| C11 | H29 | 1.088492 |
| C12 | H31 | 1.088504 |
| C12 | H32 | 1.095366 |
| C13 | C16 | 1.394585 |
| C13 | C15 | 1.394031 |
| C14 | H33 | 1.090496 |
| C14 | H34 | 1.089466 |
| C14 | H35 | 1.090956 |
| C15 | C17 | 1.386516 |
| C16 | H36 | 1.081153 |
| C16 | C18 | 1.381343 |
| C17 | H37 | 1.082047 |
| C17 | C19 | 1.385402 |
| C18 | H38 | 1.081505 |
| C18 | C19 | 1.388120 |
| C20 | H39 | 1.078497 |
| C21 | H40 | 1.077995 |
| C22 | C24 | 1.385002 |
| C22 | C23 | 1.388198 |
| C23 | H41 | 1.082463 |
| C23 | C25 | 1.385154 |
| C24 | H42 | 1.082096 |
| C24 | C26 | 1.386527 |
| C25 | C27 | 1.386927 |
| C25 | H43 | 1.081422 |
| C26 | C27 | 1.385227 |
| C26 | H44 | 1.081279 |
Solvation input
| CPCM Dielectric | -0.11599467Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.12971664 | Eh |
| Nuclear Repulsion | 2799.30909914 | Eh |
| Electronic Energy | -4844.43881577 | Eh |
| One Electron Energy | -8344.28341839 | Eh |
| Two Electron Energy | 3499.84460262 | Eh |
| Potential Energy | -4084.14619305 | Eh |
| Kinetic Energy | 2039.01647641 | Eh |
| Virial Ratio | 2.00299813 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.16806 | -12.56231 | 7.60575 |
| y | 11.19281 | -9.66026 | 1.53255 |
| z | -7.83444 | 8.55333 | 0.71889 |
| μ [Debye] | 19.80531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.12971664 | Eh |
| Dispersion correction | -0.02688788 | Eh |
| Final Single Point Energy | -2045.15660452 | Eh |
| CPCM Dielectric | -0.11599467 | Eh |
| Nuclear Repulsion | 2799.30909914 | Eh |
Report data
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