GENERAL INFO
| Title: | difenoconazole_RR_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466275 |
| 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 | 1.733830 |
| Cl2 | C27 | 1.731788 |
| O3 | C9 | 1.400520 |
| O3 | C10 | 1.433831 |
| O4 | C12 | 1.420947 |
| O4 | C9 | 1.391387 |
| O5 | C19 | 1.356019 |
| O5 | C22 | 1.370785 |
| N6 | C20 | 1.324777 |
| N6 | C11 | 1.450215 |
| N6 | N7 | 1.336617 |
| N7 | C21 | 1.320243 |
| N7 | H45 | 1.015995 |
| N8 | C21 | 1.321860 |
| N8 | C20 | 1.322436 |
| C9 | C11 | 1.545679 |
| C9 | C13 | 1.520830 |
| C10 | C12 | 1.518788 |
| C10 | H28 | 1.091150 |
| C10 | C14 | 1.513218 |
| C11 | H29 | 1.087907 |
| C11 | H30 | 1.091011 |
| C12 | H31 | 1.094861 |
| C12 | H32 | 1.089806 |
| C13 | C16 | 1.391981 |
| C13 | C15 | 1.395303 |
| C14 | H35 | 1.090354 |
| C14 | H33 | 1.090869 |
| C14 | H34 | 1.091466 |
| C15 | C17 | 1.383448 |
| C16 | C18 | 1.384468 |
| C16 | H36 | 1.080641 |
| C17 | C19 | 1.388101 |
| C17 | H37 | 1.082290 |
| C18 | H38 | 1.081785 |
| C18 | C19 | 1.387242 |
| C20 | H39 | 1.079084 |
| C21 | H40 | 1.078226 |
| C22 | C23 | 1.384991 |
| C22 | C24 | 1.388185 |
| C23 | H41 | 1.082448 |
| C23 | C25 | 1.386676 |
| C24 | H42 | 1.082922 |
| C24 | C26 | 1.385212 |
| C25 | H43 | 1.081589 |
| C25 | C27 | 1.385318 |
| C26 | C27 | 1.386973 |
| C26 | H44 | 1.081552 |
Solvation input
| CPCM Dielectric | -0.10584775Eh |
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 | -2045.13663290 | Eh |
| Nuclear Repulsion | 2776.79188280 | Eh |
| Electronic Energy | -4821.92851570 | Eh |
| One Electron Energy | -8299.20425753 | Eh |
| Two Electron Energy | 3477.27574183 | Eh |
| Potential Energy | -4084.14842464 | Eh |
| Kinetic Energy | 2039.01179174 | Eh |
| Virial Ratio | 2.00300383 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.22450 | -15.82785 | 7.39664 |
| y | 3.23988 | -4.80805 | -1.56817 |
| z | -14.90894 | 13.27350 | -1.63544 |
| μ [Debye] | 19.66310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1366329 | Eh |
| Dispersion correction | -0.02590848 | Eh |
| Final Single Point Energy | -2045.16254137 | Eh |
| CPCM Dielectric | -0.10584775 | Eh |
| Nuclear Repulsion | 2776.7918828 | Eh |
Report data
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