GENERAL INFO
| Title: | difenoconazole_RR_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438460 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729699 |
| Cl2 | C27 | 1.732420 |
| O3 | C9 | 1.393985 |
| O3 | C10 | 1.430219 |
| O4 | C12 | 1.417843 |
| O4 | C9 | 1.401562 |
| O5 | C22 | 1.370643 |
| O5 | C19 | 1.368592 |
| N6 | C11 | 1.438084 |
| N6 | C20 | 1.333637 |
| N6 | N7 | 1.335929 |
| N7 | C21 | 1.306835 |
| N8 | C20 | 1.309496 |
| N8 | C21 | 1.346237 |
| C9 | C13 | 1.529975 |
| C9 | C11 | 1.531301 |
| C10 | C14 | 1.511581 |
| C10 | C12 | 1.534777 |
| C10 | H28 | 1.092631 |
| C11 | H30 | 1.090288 |
| C11 | H29 | 1.088878 |
| C12 | H31 | 1.088699 |
| C12 | H32 | 1.095821 |
| C13 | C16 | 1.394712 |
| C13 | C15 | 1.392845 |
| C14 | H35 | 1.089383 |
| C14 | H34 | 1.090691 |
| C14 | H33 | 1.091157 |
| C15 | C17 | 1.388049 |
| C16 | H36 | 1.081147 |
| C16 | C18 | 1.382059 |
| C17 | C19 | 1.382382 |
| C17 | H37 | 1.081728 |
| C18 | H38 | 1.081950 |
| C18 | C19 | 1.386743 |
| C20 | H39 | 1.078260 |
| C21 | H40 | 1.078806 |
| C22 | C23 | 1.387143 |
| C22 | C24 | 1.388807 |
| C23 | C25 | 1.385596 |
| C23 | H41 | 1.082049 |
| C24 | H42 | 1.082153 |
| C24 | C26 | 1.385909 |
| C25 | H43 | 1.081147 |
| C25 | C27 | 1.385818 |
| C26 | H44 | 1.081229 |
| C26 | C27 | 1.385749 |
Solvation input
| CPCM Dielectric | -0.03377874Eh |
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 | -2044.68570592 | Eh |
| Nuclear Repulsion | 2787.09827268 | Eh |
| Electronic Energy | -4831.78397860 | Eh |
| One Electron Energy | -8345.53841847 | Eh |
| Two Electron Energy | 3513.75443987 | Eh |
| Potential Energy | -4083.39655353 | Eh |
| Kinetic Energy | 2038.71084761 | Eh |
| Virial Ratio | 2.00293070 | |
| Dispersion correction | -0.026177436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.99680 | -22.68875 | 1.30805 |
| y | -9.48186 | 7.78221 | -1.69965 |
| z | -5.82266 | 3.94195 | -1.88071 |
| μ [Debye] | 7.25053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68570592 | Eh |
| Final Single Point Energy | -2044.71188336 | |
| CPCM Dielectric | -0.03377874 | Eh |
| Nuclear Repulsion | 2787.09827268 | Eh |
| Dispersion correction | -0.026177436 | Eh |
Report data
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