GENERAL INFO
| Title: | difenoconazole_RR_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466432 |
| 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 | 1.734760 |
| Cl2 | C27 | 1.732804 |
| O3 | C9 | 1.400197 |
| O3 | C10 | 1.435043 |
| O4 | C9 | 1.393937 |
| O4 | C12 | 1.416331 |
| O5 | C19 | 1.361860 |
| O5 | C22 | 1.374976 |
| N6 | N7 | 1.345590 |
| N6 | C20 | 1.313768 |
| N6 | C11 | 1.447719 |
| N7 | C21 | 1.293570 |
| N8 | C21 | 1.355387 |
| N8 | C20 | 1.325433 |
| N8 | H45 | 1.014395 |
| C9 | C11 | 1.529360 |
| C9 | C13 | 1.526428 |
| C10 | C12 | 1.524937 |
| C10 | H28 | 1.093848 |
| C10 | C14 | 1.508679 |
| C11 | H30 | 1.086991 |
| C11 | H29 | 1.088675 |
| C12 | H32 | 1.096310 |
| C12 | H31 | 1.088487 |
| C13 | C15 | 1.392403 |
| C13 | C16 | 1.393397 |
| C14 | H35 | 1.090767 |
| C14 | H33 | 1.089735 |
| C14 | H34 | 1.090791 |
| C15 | C17 | 1.387224 |
| C16 | C18 | 1.381352 |
| C16 | H36 | 1.080420 |
| C17 | C19 | 1.386764 |
| C17 | H37 | 1.081578 |
| C18 | C19 | 1.387698 |
| C18 | H38 | 1.081860 |
| C20 | H39 | 1.077135 |
| C21 | H40 | 1.076541 |
| C22 | C24 | 1.388028 |
| C22 | C23 | 1.384499 |
| C23 | C25 | 1.387237 |
| C23 | H41 | 1.082110 |
| C24 | C26 | 1.385080 |
| C24 | H42 | 1.082455 |
| C25 | H43 | 1.081189 |
| C25 | C27 | 1.385106 |
| C26 | C27 | 1.386745 |
| C26 | H44 | 1.081184 |
Solvation input
| CPCM Dielectric | -0.12100986Eh |
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 | -2045.14473948 | Eh |
| Nuclear Repulsion | 2732.68538039 | Eh |
| Electronic Energy | -4777.83011987 | Eh |
| One Electron Energy | -8213.84657572 | Eh |
| Two Electron Energy | 3436.01645585 | Eh |
| Potential Energy | -4084.16733490 | Eh |
| Kinetic Energy | 2039.02259542 | Eh |
| Virial Ratio | 2.00300249 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.55986 | 22.48037 | -11.07948 |
| y | -11.23471 | 12.74920 | 1.51449 |
| z | -13.85095 | 12.76643 | -1.08451 |
| μ [Debye] | 28.55705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14473948 | Eh |
| Dispersion correction | -0.02486639 | Eh |
| Final Single Point Energy | -2045.16960588 | Eh |
| CPCM Dielectric | -0.12100986 | Eh |
| Nuclear Repulsion | 2732.68538039 | Eh |
Report data
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