GENERAL INFO
| Title: | difenoconazole_RR_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465354 |
| 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 | 1.733992 |
| Cl2 | C27 | 1.732059 |
| O3 | C9 | 1.398634 |
| O3 | C10 | 1.434218 |
| O4 | C9 | 1.390628 |
| O4 | C12 | 1.415537 |
| O5 | C19 | 1.355807 |
| O5 | C22 | 1.369647 |
| N6 | C11 | 1.447674 |
| N6 | C20 | 1.313221 |
| N6 | N7 | 1.342643 |
| N7 | C21 | 1.292525 |
| N8 | H45 | 1.013876 |
| N8 | C20 | 1.325733 |
| N8 | C21 | 1.355698 |
| C9 | C11 | 1.530436 |
| C9 | C13 | 1.525603 |
| C10 | C14 | 1.509202 |
| C10 | H28 | 1.093936 |
| C10 | C12 | 1.528756 |
| C11 | H30 | 1.086961 |
| C11 | H29 | 1.088624 |
| C12 | H32 | 1.096563 |
| C12 | H31 | 1.089072 |
| C13 | C15 | 1.395689 |
| C13 | C16 | 1.390823 |
| C14 | H35 | 1.090320 |
| C14 | H33 | 1.091348 |
| C14 | H34 | 1.090673 |
| C15 | C17 | 1.382934 |
| C16 | C18 | 1.385353 |
| C16 | H36 | 1.080947 |
| C17 | C19 | 1.388653 |
| C17 | H37 | 1.082273 |
| C18 | H38 | 1.081633 |
| C18 | C19 | 1.387525 |
| C20 | H39 | 1.077275 |
| C21 | H40 | 1.076937 |
| C22 | C24 | 1.388077 |
| C22 | C23 | 1.385563 |
| C23 | C25 | 1.386158 |
| C23 | H41 | 1.082493 |
| C24 | C26 | 1.385671 |
| C24 | H42 | 1.082829 |
| C25 | H43 | 1.081562 |
| C25 | C27 | 1.385276 |
| C26 | H44 | 1.081660 |
| C26 | C27 | 1.386932 |
Solvation input
| CPCM Dielectric | -0.10669358Eh |
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 | -2045.15069036 | Eh |
| Nuclear Repulsion | 2719.36686292 | Eh |
| Electronic Energy | -4764.51755328 | Eh |
| One Electron Energy | -8187.07801976 | Eh |
| Two Electron Energy | 3422.56046648 | Eh |
| Potential Energy | -4084.19529552 | Eh |
| Kinetic Energy | 2039.04460516 | Eh |
| Virial Ratio | 2.00299458 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.31026 | 14.73895 | -9.57131 |
| y | -15.37241 | 14.62463 | -0.74778 |
| z | -7.21095 | 2.93847 | -4.27249 |
| μ [Debye] | 26.70985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15069036 | Eh |
| Dispersion correction | -0.02471524 | Eh |
| Final Single Point Energy | -2045.1754056 | Eh |
| CPCM Dielectric | -0.10669358 | Eh |
| Nuclear Repulsion | 2719.36686292 | Eh |
Report data
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