GENERAL INFO
| Title: | difenoconazole_RS_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209920 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734693 |
| Cl2 | C27 | 1.732655 |
| O3 | C10 | 1.430696 |
| O3 | C9 | 1.399193 |
| O4 | C12 | 1.413861 |
| O4 | C9 | 1.390541 |
| O5 | C22 | 1.368275 |
| O5 | C19 | 1.359816 |
| N6 | C11 | 1.437051 |
| N6 | C20 | 1.335675 |
| N6 | N7 | 1.334181 |
| N7 | C21 | 1.308379 |
| N8 | C21 | 1.348651 |
| N8 | C20 | 1.310517 |
| C9 | C11 | 1.532295 |
| C9 | C13 | 1.529368 |
| C10 | C12 | 1.528100 |
| C10 | C14 | 1.512535 |
| C10 | H28 | 1.093173 |
| C11 | H29 | 1.089626 |
| C11 | H30 | 1.087919 |
| C12 | H32 | 1.095942 |
| C12 | H31 | 1.089952 |
| C13 | C15 | 1.393801 |
| C13 | C16 | 1.392768 |
| C14 | H35 | 1.091368 |
| C14 | H34 | 1.091022 |
| C14 | H33 | 1.090632 |
| C15 | C17 | 1.386697 |
| C16 | C18 | 1.382629 |
| C16 | H36 | 1.080747 |
| C17 | C19 | 1.387521 |
| C17 | H37 | 1.081904 |
| C18 | C19 | 1.386274 |
| C18 | H38 | 1.082170 |
| C20 | H39 | 1.078617 |
| C21 | H40 | 1.079121 |
| C22 | C24 | 1.389016 |
| C22 | C23 | 1.386692 |
| C23 | C25 | 1.386325 |
| C23 | H41 | 1.082411 |
| C24 | C26 | 1.385533 |
| C24 | H42 | 1.082940 |
| C25 | C27 | 1.385493 |
| C25 | H43 | 1.081773 |
| C26 | C27 | 1.386772 |
| C26 | H44 | 1.081482 |
Solvation input
| CPCM Dielectric | -0.03094384Eh |
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 | -2044.69909095 | Eh |
| Nuclear Repulsion | 2707.44154967 | Eh |
| Electronic Energy | -4752.14064062 | Eh |
| One Electron Energy | -8185.44935989 | Eh |
| Two Electron Energy | 3433.30871926 | Eh |
| Potential Energy | -4083.38589555 | Eh |
| Kinetic Energy | 2038.68680460 | Eh |
| Virial Ratio | 2.00294910 | |
| Dispersion correction | -0.024791831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.08654 | -31.80230 | -0.71577 |
| y | 0.68954 | 0.35724 | 1.04679 |
| z | -10.70295 | 8.94019 | -1.76276 |
| μ [Debye] | 5.51951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69909095 | Eh |
| Final Single Point Energy | -2044.72388278 | |
| CPCM Dielectric | -0.03094384 | Eh |
| Nuclear Repulsion | 2707.44154967 | Eh |
| Dispersion correction | -0.024791831 | Eh |
Report data
This HTML file
