GENERAL INFO
| Title: | difenoconazole_RS_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209926 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732970 |
| Cl2 | C27 | 1.731387 |
| O3 | C10 | 1.429600 |
| O3 | C9 | 1.398289 |
| O4 | C12 | 1.413226 |
| O4 | C9 | 1.389795 |
| O5 | C22 | 1.368963 |
| O5 | C19 | 1.359824 |
| N6 | C11 | 1.437041 |
| N6 | C20 | 1.335840 |
| N6 | N7 | 1.334547 |
| N7 | C21 | 1.307364 |
| N8 | C21 | 1.348877 |
| N8 | C20 | 1.310576 |
| C9 | C11 | 1.530373 |
| C9 | C13 | 1.528517 |
| C10 | C12 | 1.533090 |
| C10 | C14 | 1.511606 |
| C10 | H28 | 1.093815 |
| C11 | H29 | 1.089656 |
| C11 | H30 | 1.087806 |
| C12 | H32 | 1.095479 |
| C12 | H31 | 1.090180 |
| C13 | C15 | 1.393589 |
| C13 | C16 | 1.393051 |
| C14 | H34 | 1.091246 |
| C14 | H33 | 1.090817 |
| C14 | H35 | 1.090769 |
| C15 | C17 | 1.386784 |
| C16 | C18 | 1.382225 |
| C16 | H36 | 1.080894 |
| C17 | C19 | 1.387344 |
| C17 | H37 | 1.081994 |
| C18 | C19 | 1.386402 |
| C18 | H38 | 1.082122 |
| C20 | H39 | 1.078258 |
| C21 | H40 | 1.079118 |
| C22 | C23 | 1.388853 |
| C22 | C24 | 1.385891 |
| C23 | C25 | 1.384969 |
| C23 | H41 | 1.082668 |
| C24 | C26 | 1.386326 |
| C24 | H42 | 1.082361 |
| C25 | C27 | 1.386701 |
| C25 | H43 | 1.081479 |
| C26 | C27 | 1.385522 |
| C26 | H44 | 1.081503 |
Solvation input
| CPCM Dielectric | -0.03077272Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69927255 | Eh |
| Nuclear Repulsion | 2708.49905340 | Eh |
| Electronic Energy | -4753.19832595 | Eh |
| One Electron Energy | -8187.53453457 | Eh |
| Two Electron Energy | 3434.33620862 | Eh |
| Potential Energy | -4083.40564993 | Eh |
| Kinetic Energy | 2038.70637738 | Eh |
| Virial Ratio | 2.00293956 | |
| Dispersion correction | -0.024660804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.33132 | -32.83010 | -0.49877 |
| y | 0.99953 | 0.26224 | 1.26176 |
| z | -11.69954 | 9.74124 | -1.95831 |
| μ [Debye] | 6.05555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69927255 | Eh |
| Final Single Point Energy | -2044.72393335 | |
| CPCM Dielectric | -0.03077272 | Eh |
| Nuclear Repulsion | 2708.4990534 | Eh |
| Dispersion correction | -0.024660804 | Eh |
Report data
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