GENERAL INFO
| Title: | difenoconazole_RR_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438486 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732931 |
| Cl2 | C27 | 1.732230 |
| O3 | C10 | 1.426180 |
| O3 | C9 | 1.398229 |
| O4 | C12 | 1.416334 |
| O4 | C9 | 1.398640 |
| O5 | C22 | 1.367193 |
| O5 | C19 | 1.360168 |
| N6 | C20 | 1.336045 |
| N6 | N7 | 1.334997 |
| N6 | C11 | 1.438387 |
| N7 | C21 | 1.308248 |
| N8 | C21 | 1.348496 |
| N8 | C20 | 1.310709 |
| C9 | C11 | 1.537158 |
| C9 | C13 | 1.524544 |
| C10 | H28 | 1.091374 |
| C10 | C14 | 1.515554 |
| C10 | C12 | 1.519704 |
| C11 | H30 | 1.087893 |
| C11 | H29 | 1.090116 |
| C12 | H31 | 1.094882 |
| C12 | H32 | 1.091026 |
| C13 | C16 | 1.391837 |
| C13 | C15 | 1.393826 |
| C14 | H34 | 1.091348 |
| C14 | H33 | 1.091056 |
| C14 | H35 | 1.090473 |
| C15 | C17 | 1.385307 |
| C16 | H36 | 1.080582 |
| C16 | C18 | 1.384133 |
| C17 | C19 | 1.386487 |
| C17 | H37 | 1.082074 |
| C18 | H38 | 1.081813 |
| C18 | C19 | 1.387224 |
| C20 | H39 | 1.078414 |
| C21 | H40 | 1.079090 |
| C22 | C24 | 1.388838 |
| C22 | C23 | 1.386643 |
| C23 | H41 | 1.082318 |
| C23 | C25 | 1.385855 |
| C24 | H42 | 1.082472 |
| C24 | C26 | 1.385646 |
| C25 | C27 | 1.385428 |
| C25 | H43 | 1.081440 |
| C26 | H44 | 1.081424 |
| C26 | C27 | 1.386237 |
Solvation input
| CPCM Dielectric | -0.02980460Eh |
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 | -2044.69784744 | Eh |
| Nuclear Repulsion | 2702.88429113 | Eh |
| Electronic Energy | -4747.58213857 | Eh |
| One Electron Energy | -8176.20738751 | Eh |
| Two Electron Energy | 3428.62524893 | Eh |
| Potential Energy | -4083.39215413 | Eh |
| Kinetic Energy | 2038.69430668 | Eh |
| Virial Ratio | 2.00294480 | |
| Dispersion correction | -0.024757167 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.98170 | -19.31387 | -1.33218 |
| y | 3.63519 | -3.91656 | -0.28137 |
| z | 13.14767 | -12.03505 | 1.11263 |
| μ [Debye] | 4.46937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69784744 | Eh |
| Final Single Point Energy | -2044.72260461 | |
| CPCM Dielectric | -0.0298046 | Eh |
| Nuclear Repulsion | 2702.88429113 | Eh |
| Dispersion correction | -0.024757167 | Eh |
Report data
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