GENERAL INFO
| Title: | difenoconazole_RR_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210148 |
| 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 | 1.733360 |
| Cl2 | C27 | 1.731802 |
| O3 | C10 | 1.424424 |
| O3 | C9 | 1.393079 |
| O4 | C12 | 1.415694 |
| O4 | C9 | 1.393634 |
| O5 | C22 | 1.368598 |
| O5 | C19 | 1.359549 |
| N6 | C11 | 1.437649 |
| N6 | C20 | 1.335856 |
| N6 | N7 | 1.335298 |
| N7 | C21 | 1.307077 |
| N8 | C21 | 1.348926 |
| N8 | C20 | 1.310586 |
| C9 | C11 | 1.530189 |
| C9 | C13 | 1.528150 |
| C10 | C12 | 1.537267 |
| C10 | C14 | 1.513495 |
| C10 | H28 | 1.092813 |
| C11 | H29 | 1.089145 |
| C11 | H30 | 1.088664 |
| C12 | H32 | 1.096168 |
| C12 | H31 | 1.089934 |
| C13 | C15 | 1.393051 |
| C13 | C16 | 1.393013 |
| C14 | H34 | 1.091485 |
| C14 | H35 | 1.091349 |
| C14 | H33 | 1.090201 |
| C15 | C17 | 1.386688 |
| C16 | C18 | 1.382231 |
| C16 | H36 | 1.081293 |
| C17 | C19 | 1.387365 |
| C17 | H37 | 1.081885 |
| C18 | C19 | 1.386780 |
| C18 | H38 | 1.082136 |
| C20 | H39 | 1.078326 |
| C21 | H40 | 1.079135 |
| C22 | C23 | 1.389002 |
| C22 | C24 | 1.386180 |
| C23 | C25 | 1.385175 |
| C23 | H41 | 1.082697 |
| C24 | C26 | 1.386269 |
| C24 | H42 | 1.082363 |
| C25 | C27 | 1.386676 |
| C25 | H43 | 1.081470 |
| C26 | C27 | 1.385475 |
| C26 | H44 | 1.081524 |
Solvation input
| CPCM Dielectric | -0.02923835Eh |
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 | -2044.69821219 | Eh |
| Nuclear Repulsion | 2722.49342713 | Eh |
| Electronic Energy | -4767.19163933 | Eh |
| One Electron Energy | -8215.18373467 | Eh |
| Two Electron Energy | 3447.99209534 | Eh |
| Potential Energy | -4083.40104160 | Eh |
| Kinetic Energy | 2038.70282941 | Eh |
| Virial Ratio | 2.00294078 | |
| Dispersion correction | -0.024816085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.27906 | -24.44905 | -1.16999 |
| y | -3.22358 | 1.90154 | -1.32204 |
| z | -8.70531 | 7.90266 | -0.80265 |
| μ [Debye] | 4.92932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69821219 | Eh |
| Final Single Point Energy | -2044.72302828 | |
| CPCM Dielectric | -0.02923835 | Eh |
| Nuclear Repulsion | 2722.49342713 | Eh |
| Dispersion correction | -0.024816085 | Eh |
Report data
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