GENERAL INFO
| Title: | difenoconazole_RR_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465233 |
| 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 | 1.734851 |
| Cl2 | C27 | 1.731753 |
| O3 | C9 | 1.399323 |
| O3 | C10 | 1.435674 |
| O4 | C12 | 1.415921 |
| O4 | C9 | 1.389212 |
| O5 | C19 | 1.355288 |
| O5 | C22 | 1.372778 |
| N6 | C20 | 1.323440 |
| N6 | C11 | 1.448873 |
| N6 | N7 | 1.335878 |
| N7 | H45 | 1.015624 |
| N7 | C21 | 1.319535 |
| N8 | C20 | 1.322013 |
| N8 | C21 | 1.321771 |
| C9 | C11 | 1.530940 |
| C9 | C13 | 1.524540 |
| C10 | C12 | 1.527633 |
| C10 | H28 | 1.093927 |
| C10 | C14 | 1.509184 |
| C11 | H29 | 1.089744 |
| C11 | H30 | 1.087885 |
| C12 | H32 | 1.096151 |
| C12 | H31 | 1.088894 |
| C13 | C15 | 1.392596 |
| C13 | C16 | 1.394007 |
| C14 | H34 | 1.091276 |
| C14 | H35 | 1.090791 |
| C14 | H33 | 1.090193 |
| C15 | C17 | 1.386639 |
| C16 | C18 | 1.380699 |
| C16 | H36 | 1.080792 |
| C17 | H37 | 1.081609 |
| C17 | C19 | 1.387609 |
| C18 | C19 | 1.388772 |
| C18 | H38 | 1.082209 |
| C20 | H39 | 1.078685 |
| C21 | H40 | 1.078325 |
| C22 | C23 | 1.387798 |
| C22 | C24 | 1.384076 |
| C23 | H41 | 1.082784 |
| C23 | C25 | 1.384954 |
| C24 | H42 | 1.082410 |
| C24 | C26 | 1.387046 |
| C25 | C27 | 1.386943 |
| C25 | H43 | 1.081522 |
| C26 | C27 | 1.385280 |
| C26 | H44 | 1.081368 |
Solvation input
| CPCM Dielectric | -0.10376627Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.13922860 | Eh |
| Nuclear Repulsion | 2740.08404202 | Eh |
| Electronic Energy | -4785.22327063 | Eh |
| One Electron Energy | -8226.32842109 | Eh |
| Two Electron Energy | 3441.10515046 | Eh |
| Potential Energy | -4084.18056251 | Eh |
| Kinetic Energy | 2039.04133390 | Eh |
| Virial Ratio | 2.00299057 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.40456 | -21.11176 | 8.29280 |
| y | -1.94611 | 0.43704 | -1.50906 |
| z | -20.12729 | 19.43105 | -0.69624 |
| μ [Debye] | 21.49774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1392286 | Eh |
| Dispersion correction | -0.02531447 | Eh |
| Final Single Point Energy | -2045.16454308 | Eh |
| CPCM Dielectric | -0.10376627 | Eh |
| Nuclear Repulsion | 2740.08404202 | Eh |
Report data
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