GENERAL INFO
| Title: | difenoconazole_RR_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465399 |
| 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 | 1.734582 |
| Cl2 | C27 | 1.732455 |
| O3 | C9 | 1.399498 |
| O3 | C10 | 1.433566 |
| O4 | C9 | 1.396317 |
| O4 | C12 | 1.417928 |
| O5 | C19 | 1.361237 |
| O5 | C22 | 1.373901 |
| N6 | C11 | 1.446768 |
| N6 | N7 | 1.345154 |
| N6 | C20 | 1.313924 |
| N7 | C21 | 1.293865 |
| N8 | C20 | 1.324543 |
| N8 | H45 | 1.014155 |
| N8 | C21 | 1.356128 |
| C9 | C11 | 1.531890 |
| C9 | C13 | 1.526355 |
| C10 | H28 | 1.094286 |
| C10 | C14 | 1.508595 |
| C10 | C12 | 1.523570 |
| C11 | H29 | 1.087768 |
| C11 | H30 | 1.087360 |
| C12 | H32 | 1.096385 |
| C12 | H31 | 1.088548 |
| C13 | C15 | 1.395798 |
| C13 | C16 | 1.390851 |
| C14 | H33 | 1.089960 |
| C14 | H34 | 1.090775 |
| C14 | H35 | 1.090658 |
| C15 | C17 | 1.383096 |
| C16 | C18 | 1.385218 |
| C16 | H36 | 1.080306 |
| C17 | C19 | 1.387749 |
| C17 | H37 | 1.082101 |
| C18 | H38 | 1.081519 |
| C18 | C19 | 1.386750 |
| C20 | H39 | 1.078018 |
| C21 | H40 | 1.076811 |
| C22 | C23 | 1.388023 |
| C22 | C24 | 1.385023 |
| C23 | C25 | 1.385364 |
| C23 | H41 | 1.082595 |
| C24 | C26 | 1.386567 |
| C24 | H42 | 1.082219 |
| C25 | H43 | 1.081333 |
| C25 | C27 | 1.386809 |
| C26 | H44 | 1.081380 |
| C26 | C27 | 1.385352 |
Solvation input
| CPCM Dielectric | -0.11790827Eh |
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 | -2045.14432745 | Eh |
| Nuclear Repulsion | 2719.87780069 | Eh |
| Electronic Energy | -4765.02212814 | Eh |
| One Electron Energy | -8187.97171397 | Eh |
| Two Electron Energy | 3422.94958583 | Eh |
| Potential Energy | -4084.15854509 | Eh |
| Kinetic Energy | 2039.01421765 | Eh |
| Virial Ratio | 2.00300641 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.85140 | 15.22578 | -10.62562 |
| y | -13.62355 | 14.60945 | 0.98590 |
| z | -0.50672 | 0.88700 | 0.38028 |
| μ [Debye] | 27.14141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14432745 | Eh |
| Dispersion correction | -0.02474789 | Eh |
| Final Single Point Energy | -2045.16907534 | Eh |
| CPCM Dielectric | -0.11790827 | Eh |
| Nuclear Repulsion | 2719.87780069 | Eh |
Report data
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