GENERAL INFO
| Title: | difenoconazole_RR_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465355 |
| 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 | 1.733447 |
| Cl2 | C27 | 1.731853 |
| O3 | C9 | 1.399393 |
| O3 | C10 | 1.435091 |
| O4 | C9 | 1.389318 |
| O4 | C12 | 1.414926 |
| O5 | C19 | 1.356554 |
| O5 | C22 | 1.370019 |
| N6 | C11 | 1.447651 |
| N6 | C20 | 1.313534 |
| N6 | N7 | 1.342361 |
| N7 | C21 | 1.292656 |
| N8 | C21 | 1.355866 |
| N8 | C20 | 1.325613 |
| N8 | H45 | 1.014060 |
| C9 | C11 | 1.529556 |
| C9 | C13 | 1.525551 |
| C10 | C12 | 1.529776 |
| C10 | H28 | 1.093779 |
| C10 | C14 | 1.509730 |
| C11 | H29 | 1.089000 |
| C11 | H30 | 1.087576 |
| C12 | H32 | 1.096431 |
| C12 | H31 | 1.089113 |
| C13 | C15 | 1.395093 |
| C13 | C16 | 1.391592 |
| C14 | H34 | 1.090238 |
| C14 | H35 | 1.091497 |
| C14 | H33 | 1.090791 |
| C15 | C17 | 1.384007 |
| C16 | C18 | 1.383786 |
| C16 | H36 | 1.080998 |
| C17 | C19 | 1.387762 |
| C17 | H37 | 1.082342 |
| C18 | H38 | 1.081673 |
| C18 | C19 | 1.387935 |
| C20 | H39 | 1.077369 |
| C21 | H40 | 1.077052 |
| C22 | C24 | 1.385352 |
| C22 | C23 | 1.388452 |
| C23 | C25 | 1.385141 |
| C23 | H41 | 1.082804 |
| C24 | C26 | 1.386489 |
| C24 | H42 | 1.082484 |
| C25 | C27 | 1.386765 |
| C25 | H43 | 1.081623 |
| C26 | H44 | 1.081555 |
| C26 | C27 | 1.385293 |
Solvation input
| CPCM Dielectric | -0.10684244Eh |
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 | -2045.15064557 | Eh |
| Nuclear Repulsion | 2726.06465847 | Eh |
| Electronic Energy | -4771.21530404 | Eh |
| One Electron Energy | -8200.42086303 | Eh |
| Two Electron Energy | 3429.20555899 | Eh |
| Potential Energy | -4084.19799530 | Eh |
| Kinetic Energy | 2039.04734973 | Eh |
| Virial Ratio | 2.00299321 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.52034 | 12.83419 | -9.68616 |
| y | -12.69667 | 11.61472 | -1.08194 |
| z | -8.69923 | 4.63314 | -4.06609 |
| μ [Debye] | 26.84280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15064557 | Eh |
| Dispersion correction | -0.02486646 | Eh |
| Final Single Point Energy | -2045.17551204 | Eh |
| CPCM Dielectric | -0.10684244 | Eh |
| Nuclear Repulsion | 2726.06465847 | Eh |
Report data
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