GENERAL INFO
| Title: | difenoconazole_RR_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466261 |
| 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 | 1.736240 |
| Cl2 | C27 | 1.731774 |
| O3 | C9 | 1.396035 |
| O3 | C10 | 1.435245 |
| O4 | C9 | 1.388211 |
| O4 | C12 | 1.417948 |
| O5 | C19 | 1.354465 |
| O5 | C22 | 1.373680 |
| N6 | C11 | 1.448947 |
| N6 | N7 | 1.335605 |
| N6 | C20 | 1.325484 |
| N7 | H45 | 1.016409 |
| N7 | C21 | 1.319601 |
| N8 | C20 | 1.321996 |
| N8 | C21 | 1.322205 |
| C9 | C13 | 1.529581 |
| C9 | C11 | 1.534604 |
| C10 | C12 | 1.529620 |
| C10 | H28 | 1.093565 |
| C10 | C14 | 1.509649 |
| C11 | H29 | 1.090612 |
| C11 | H30 | 1.088538 |
| C12 | H32 | 1.096283 |
| C12 | H31 | 1.088806 |
| C13 | C16 | 1.393329 |
| C13 | C15 | 1.395411 |
| C14 | H34 | 1.091254 |
| C14 | H35 | 1.090962 |
| C14 | H33 | 1.090276 |
| C15 | C17 | 1.384585 |
| C16 | H36 | 1.081151 |
| C16 | C18 | 1.383160 |
| C17 | C19 | 1.387663 |
| C17 | H37 | 1.082340 |
| C18 | C19 | 1.388205 |
| C18 | H38 | 1.081433 |
| C20 | H39 | 1.078967 |
| C21 | H40 | 1.078577 |
| C22 | C24 | 1.386869 |
| C22 | C23 | 1.384250 |
| C23 | H41 | 1.082507 |
| C23 | C25 | 1.387112 |
| C24 | C26 | 1.385399 |
| C24 | H42 | 1.082761 |
| C25 | C27 | 1.385590 |
| C25 | H43 | 1.081508 |
| C26 | H44 | 1.081567 |
| C26 | C27 | 1.386916 |
Solvation input
| CPCM Dielectric | -0.10240662Eh |
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 | -2045.13469734 | Eh |
| Nuclear Repulsion | 2787.81592999 | Eh |
| Electronic Energy | -4832.95062733 | Eh |
| One Electron Energy | -8321.42138957 | Eh |
| Two Electron Energy | 3488.47076224 | Eh |
| Potential Energy | -4084.16300033 | Eh |
| Kinetic Energy | 2039.02830299 | Eh |
| Virial Ratio | 2.00299476 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.02411 | -11.76554 | 7.25857 |
| y | 12.71145 | -12.98907 | -0.27762 |
| z | -13.45496 | 12.42430 | -1.03066 |
| μ [Debye] | 18.64823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13469734 | Eh |
| Dispersion correction | -0.02635635 | Eh |
| Final Single Point Energy | -2045.16105369 | Eh |
| CPCM Dielectric | -0.10240662 | Eh |
| Nuclear Repulsion | 2787.81592999 | Eh |
Report data
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