GENERAL INFO
| Title: | difenoconazole_RR_CONF23_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466291 |
| 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 | 1.734589 |
| Cl2 | C27 | 1.732052 |
| O3 | C10 | 1.432105 |
| O3 | C9 | 1.393940 |
| O4 | C9 | 1.396814 |
| O4 | C12 | 1.420050 |
| O5 | C19 | 1.361947 |
| O5 | C22 | 1.375363 |
| N6 | C20 | 1.322569 |
| N6 | C11 | 1.447659 |
| N6 | N7 | 1.336104 |
| N7 | H45 | 1.016042 |
| N7 | C21 | 1.318322 |
| N8 | C21 | 1.322676 |
| N8 | C20 | 1.322983 |
| C9 | C11 | 1.530624 |
| C9 | C13 | 1.525188 |
| C10 | C12 | 1.534028 |
| C10 | H28 | 1.091968 |
| C10 | C14 | 1.511086 |
| C11 | H29 | 1.087061 |
| C11 | H30 | 1.089522 |
| C12 | H31 | 1.088679 |
| C12 | H32 | 1.094800 |
| C13 | C16 | 1.392424 |
| C13 | C15 | 1.393452 |
| C14 | H35 | 1.089756 |
| C14 | H33 | 1.090915 |
| C14 | H34 | 1.091006 |
| C15 | C17 | 1.385849 |
| C16 | H36 | 1.080833 |
| C16 | C18 | 1.381956 |
| C17 | H37 | 1.081890 |
| C17 | C19 | 1.387525 |
| C18 | C19 | 1.386750 |
| C18 | H38 | 1.081826 |
| C20 | H39 | 1.077790 |
| C21 | H40 | 1.077794 |
| C22 | C24 | 1.387847 |
| C22 | C23 | 1.384708 |
| C23 | C25 | 1.386702 |
| C23 | H41 | 1.081927 |
| C24 | H42 | 1.082420 |
| C24 | C26 | 1.385178 |
| C25 | H43 | 1.081173 |
| C25 | C27 | 1.384851 |
| C26 | H44 | 1.081119 |
| C26 | C27 | 1.386738 |
Solvation input
| CPCM Dielectric | -0.11696235Eh |
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 | -2045.13337626 | Eh |
| Nuclear Repulsion | 2754.38548671 | Eh |
| Electronic Energy | -4799.51886297 | Eh |
| One Electron Energy | -8255.00806496 | Eh |
| Two Electron Energy | 3455.48920198 | Eh |
| Potential Energy | -4084.15819917 | Eh |
| Kinetic Energy | 2039.02482291 | Eh |
| Virial Ratio | 2.00299582 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.41847 | -15.96675 | 8.45171 |
| y | 16.54770 | -13.90070 | 2.64700 |
| z | -5.60198 | 7.18499 | 1.58301 |
| μ [Debye] | 22.86827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13337626 | Eh |
| Dispersion correction | -0.02568326 | Eh |
| Final Single Point Energy | -2045.15905952 | Eh |
| CPCM Dielectric | -0.11696235 | Eh |
| Nuclear Repulsion | 2754.38548671 | Eh |
Report data
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