GENERAL INFO
| Title: | difenoconazole_RR_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466312 |
| 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 | 1.734906 |
| Cl2 | C27 | 1.732274 |
| O3 | C9 | 1.398730 |
| O3 | C10 | 1.434926 |
| O4 | C12 | 1.420936 |
| O4 | C9 | 1.398054 |
| O5 | C19 | 1.360567 |
| O5 | C22 | 1.373827 |
| N6 | N7 | 1.337343 |
| N6 | C20 | 1.324495 |
| N6 | C11 | 1.449319 |
| N7 | C21 | 1.318965 |
| N7 | H45 | 1.016507 |
| N8 | C21 | 1.323533 |
| N8 | C20 | 1.322934 |
| C9 | C11 | 1.539924 |
| C9 | C13 | 1.525541 |
| C10 | C12 | 1.515105 |
| C10 | H28 | 1.095310 |
| C10 | C14 | 1.507111 |
| C11 | H30 | 1.087074 |
| C11 | H29 | 1.089577 |
| C12 | H31 | 1.088274 |
| C12 | H32 | 1.096036 |
| C13 | C16 | 1.393814 |
| C13 | C15 | 1.392589 |
| C14 | H33 | 1.090210 |
| C14 | H35 | 1.089762 |
| C14 | H34 | 1.090500 |
| C15 | C17 | 1.387138 |
| C16 | H36 | 1.080570 |
| C16 | C18 | 1.381224 |
| C17 | H37 | 1.081558 |
| C17 | C19 | 1.387656 |
| C18 | C19 | 1.387422 |
| C18 | H38 | 1.081853 |
| C20 | H39 | 1.078892 |
| C21 | H40 | 1.077937 |
| C22 | C24 | 1.387802 |
| C22 | C23 | 1.385069 |
| C23 | C25 | 1.386603 |
| C23 | H41 | 1.082148 |
| C24 | H42 | 1.082483 |
| C24 | C26 | 1.385345 |
| C25 | C27 | 1.385154 |
| C25 | H43 | 1.081267 |
| C26 | H44 | 1.081244 |
| C26 | C27 | 1.386700 |
Solvation input
| CPCM Dielectric | -0.11846732Eh |
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 | -2045.13208857 | Eh |
| Nuclear Repulsion | 2783.93051002 | Eh |
| Electronic Energy | -4829.06259859 | Eh |
| One Electron Energy | -8313.69141693 | Eh |
| Two Electron Energy | 3484.62881834 | Eh |
| Potential Energy | -4084.12928653 | Eh |
| Kinetic Energy | 2038.99719796 | Eh |
| Virial Ratio | 2.00300878 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.72141 | -20.44161 | 8.27980 |
| y | 17.47458 | -15.92016 | 1.55442 |
| z | -4.85300 | 6.51934 | 1.66634 |
| μ [Debye] | 21.82811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13208857 | Eh |
| Dispersion correction | -0.02592701 | Eh |
| Final Single Point Energy | -2045.15801558 | Eh |
| CPCM Dielectric | -0.11846732 | Eh |
| Nuclear Repulsion | 2783.93051002 | Eh |
Report data
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