GENERAL INFO
| Title: | difenoconazole_RR_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438497 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735261 |
| Cl2 | C27 | 1.731868 |
| O3 | C10 | 1.425186 |
| O3 | C9 | 1.398640 |
| O4 | C9 | 1.399447 |
| O4 | C12 | 1.416694 |
| O5 | C19 | 1.359130 |
| O5 | C22 | 1.367334 |
| N6 | C11 | 1.438298 |
| N6 | C20 | 1.336255 |
| N6 | N7 | 1.333777 |
| N7 | C21 | 1.308335 |
| N8 | C21 | 1.347651 |
| N8 | C20 | 1.309831 |
| C9 | C11 | 1.541995 |
| C9 | C13 | 1.524940 |
| C10 | H28 | 1.091480 |
| C10 | C12 | 1.519027 |
| C10 | C14 | 1.515628 |
| C11 | H29 | 1.090260 |
| C11 | H30 | 1.088099 |
| C12 | H31 | 1.095270 |
| C12 | H32 | 1.090664 |
| C13 | C16 | 1.393290 |
| C13 | C15 | 1.392370 |
| C14 | H33 | 1.090943 |
| C14 | H34 | 1.091518 |
| C14 | H35 | 1.090447 |
| C15 | C17 | 1.387456 |
| C16 | C18 | 1.381527 |
| C16 | H36 | 1.080038 |
| C17 | H37 | 1.081891 |
| C17 | C19 | 1.386829 |
| C18 | C19 | 1.386750 |
| C18 | H38 | 1.082122 |
| C20 | H39 | 1.079263 |
| C21 | H40 | 1.079040 |
| C22 | C24 | 1.388697 |
| C22 | C23 | 1.386675 |
| C23 | C25 | 1.385740 |
| C23 | H41 | 1.082374 |
| C24 | H42 | 1.082564 |
| C24 | C26 | 1.385630 |
| C25 | H43 | 1.081505 |
| C25 | C27 | 1.385596 |
| C26 | C27 | 1.386417 |
| C26 | H44 | 1.081430 |
Solvation input
| CPCM Dielectric | -0.02993700Eh |
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 | -2044.69605951 | Eh |
| Nuclear Repulsion | 2769.33681636 | Eh |
| Electronic Energy | -4814.03287588 | Eh |
| One Electron Energy | -8309.66173923 | Eh |
| Two Electron Energy | 3495.62886335 | Eh |
| Potential Energy | -4083.39562594 | Eh |
| Kinetic Energy | 2038.69956642 | Eh |
| Virial Ratio | 2.00294133 | |
| Dispersion correction | -0.025667705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.38854 | -26.37892 | 1.00961 |
| y | -4.34832 | 2.61755 | -1.73077 |
| z | -9.02167 | 9.19338 | 0.17171 |
| μ [Debye] | 5.11171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69605951 | Eh |
| Final Single Point Energy | -2044.72172722 | |
| CPCM Dielectric | -0.029937 | Eh |
| Nuclear Repulsion | 2769.33681636 | Eh |
| Dispersion correction | -0.025667705 | Eh |
Report data
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