GENERAL INFO
| Title: | difenoconazole_RS_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209937 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735721 |
| Cl2 | C27 | 1.731926 |
| O3 | C10 | 1.430468 |
| O3 | C9 | 1.397981 |
| O4 | C12 | 1.414671 |
| O4 | C9 | 1.393728 |
| O5 | C22 | 1.369245 |
| O5 | C19 | 1.358717 |
| N6 | C11 | 1.437438 |
| N6 | C20 | 1.335201 |
| N6 | N7 | 1.333498 |
| N7 | C21 | 1.308516 |
| N8 | C21 | 1.347389 |
| N8 | C20 | 1.310127 |
| C9 | C11 | 1.535575 |
| C9 | C13 | 1.528757 |
| C10 | C12 | 1.532292 |
| C10 | C14 | 1.512046 |
| C10 | H28 | 1.093887 |
| C11 | H30 | 1.089941 |
| C11 | H29 | 1.087957 |
| C12 | H32 | 1.095072 |
| C12 | H31 | 1.090125 |
| C13 | C16 | 1.393105 |
| C13 | C15 | 1.392180 |
| C14 | H33 | 1.091699 |
| C14 | H34 | 1.090755 |
| C14 | H35 | 1.090747 |
| C15 | C17 | 1.386864 |
| C16 | C18 | 1.381818 |
| C16 | H36 | 1.080455 |
| C17 | C19 | 1.387394 |
| C17 | H37 | 1.081715 |
| C18 | C19 | 1.386997 |
| C18 | H38 | 1.082163 |
| C20 | H39 | 1.079255 |
| C21 | H40 | 1.079033 |
| C22 | C23 | 1.388578 |
| C22 | C24 | 1.385473 |
| C23 | C25 | 1.385188 |
| C23 | H41 | 1.082646 |
| C24 | C26 | 1.386546 |
| C24 | H42 | 1.082273 |
| C25 | C27 | 1.386828 |
| C25 | H43 | 1.081402 |
| C26 | C27 | 1.385244 |
| C26 | H44 | 1.081378 |
Solvation input
| CPCM Dielectric | -0.03036424Eh |
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 | -2044.69746136 | Eh |
| Nuclear Repulsion | 2766.32517108 | Eh |
| Electronic Energy | -4811.02263244 | Eh |
| One Electron Energy | -8303.57526394 | Eh |
| Two Electron Energy | 3492.55263151 | Eh |
| Potential Energy | -4083.40191405 | Eh |
| Kinetic Energy | 2038.70445269 | Eh |
| Virial Ratio | 2.00293962 | |
| Dispersion correction | -0.025365213 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.29578 | -30.68487 | 0.61091 |
| y | 3.19777 | -1.35967 | 1.83810 |
| z | -10.00349 | 10.00989 | 0.00640 |
| μ [Debye] | 4.92340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69746136 | Eh |
| CPCM Dielectric | -0.03036424 | Eh |
| Nuclear Repulsion | 2766.32517108 | Eh |
| Dispersion correction | -0.025365213 | Eh |
Report data
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