GENERAL INFO
| Title: | difenoconazole_RR_CONF96_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210054 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733800 |
| Cl2 | C27 | 1.732066 |
| O3 | C10 | 1.430998 |
| O3 | C9 | 1.402156 |
| O4 | C12 | 1.414708 |
| O4 | C9 | 1.394867 |
| O5 | C22 | 1.372619 |
| O5 | C19 | 1.363956 |
| N6 | C11 | 1.438772 |
| N6 | N7 | 1.335431 |
| N6 | C20 | 1.333598 |
| N7 | C21 | 1.306308 |
| N8 | C21 | 1.346218 |
| N8 | C20 | 1.310551 |
| C9 | C11 | 1.529804 |
| C9 | C13 | 1.527957 |
| C10 | C12 | 1.524680 |
| C10 | C14 | 1.509427 |
| C10 | H28 | 1.094513 |
| C11 | H29 | 1.089449 |
| C11 | H30 | 1.086982 |
| C12 | H32 | 1.097149 |
| C12 | H31 | 1.088661 |
| C13 | C15 | 1.394065 |
| C13 | C16 | 1.392458 |
| C14 | H35 | 1.090914 |
| C14 | H34 | 1.090789 |
| C14 | H33 | 1.089794 |
| C15 | C17 | 1.386212 |
| C16 | C18 | 1.382934 |
| C16 | H36 | 1.080268 |
| C17 | C19 | 1.387150 |
| C17 | H37 | 1.081805 |
| C18 | C19 | 1.385544 |
| C18 | H38 | 1.081684 |
| C20 | H39 | 1.077802 |
| C21 | H40 | 1.078689 |
| C22 | C24 | 1.388637 |
| C22 | C23 | 1.385921 |
| C23 | C25 | 1.386232 |
| C23 | H41 | 1.081914 |
| C24 | C26 | 1.385484 |
| C24 | H42 | 1.082251 |
| C25 | C27 | 1.385311 |
| C25 | H43 | 1.081109 |
| C26 | C27 | 1.386388 |
| C26 | H44 | 1.081093 |
Solvation input
| CPCM Dielectric | -0.03529453Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68939985 | Eh |
| Nuclear Repulsion | 2710.25603829 | Eh |
| Electronic Energy | -4754.94543814 | Eh |
| One Electron Energy | -8191.00617325 | Eh |
| Two Electron Energy | 3436.06073511 | Eh |
| Potential Energy | -4083.40370300 | Eh |
| Kinetic Energy | 2038.71430315 | Eh |
| Virial Ratio | 2.00293082 | |
| Dispersion correction | -0.024364032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.41091 | -28.87409 | -0.46318 |
| y | -11.16973 | 8.80820 | -2.36153 |
| z | -2.62377 | 2.22452 | -0.39926 |
| μ [Debye] | 6.20052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68939985 | Eh |
| Final Single Point Energy | -2044.71376389 | |
| CPCM Dielectric | -0.03529453 | Eh |
| Nuclear Repulsion | 2710.25603829 | Eh |
| Dispersion correction | -0.024364032 | Eh |
Report data
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