GENERAL INFO
| Title: | difenoconazole_RR_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465362 |
| 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 | 1.734163 |
| Cl2 | C27 | 1.731594 |
| O3 | C10 | 1.434678 |
| O3 | C9 | 1.399884 |
| O4 | C9 | 1.390557 |
| O4 | C12 | 1.415528 |
| O5 | C19 | 1.356969 |
| O5 | C22 | 1.370427 |
| N6 | C11 | 1.447358 |
| N6 | C20 | 1.313424 |
| N6 | N7 | 1.342447 |
| N7 | C21 | 1.292599 |
| N8 | C21 | 1.356175 |
| N8 | C20 | 1.325568 |
| N8 | H45 | 1.014193 |
| C9 | C11 | 1.531548 |
| C9 | C13 | 1.525946 |
| C10 | C14 | 1.508808 |
| C10 | C12 | 1.525931 |
| C10 | H28 | 1.094545 |
| C11 | H29 | 1.088943 |
| C11 | H30 | 1.087226 |
| C12 | H31 | 1.089022 |
| C12 | H32 | 1.096645 |
| C13 | C15 | 1.395324 |
| C13 | C16 | 1.391561 |
| C14 | H35 | 1.091324 |
| C14 | H34 | 1.090205 |
| C14 | H33 | 1.090933 |
| C15 | C17 | 1.383843 |
| C16 | C18 | 1.384473 |
| C16 | H36 | 1.080744 |
| C17 | C19 | 1.387729 |
| C17 | H37 | 1.082275 |
| C18 | H38 | 1.081951 |
| C18 | C19 | 1.387423 |
| C20 | H39 | 1.077372 |
| C21 | H40 | 1.077085 |
| C22 | C24 | 1.384910 |
| C22 | C23 | 1.388126 |
| C23 | C25 | 1.385181 |
| C23 | H41 | 1.082843 |
| C24 | C26 | 1.386654 |
| C24 | H42 | 1.082464 |
| C25 | C27 | 1.386808 |
| C25 | H43 | 1.081622 |
| C26 | H44 | 1.081585 |
| C26 | C27 | 1.385264 |
Solvation input
| CPCM Dielectric | -0.10744900Eh |
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 | -2045.15126616 | Eh |
| Nuclear Repulsion | 2723.30674412 | Eh |
| Electronic Energy | -4768.45801028 | Eh |
| One Electron Energy | -8194.95629596 | Eh |
| Two Electron Energy | 3426.49828568 | Eh |
| Potential Energy | -4084.19269236 | Eh |
| Kinetic Energy | 2039.04142619 | Eh |
| Virial Ratio | 2.00299643 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.68717 | 13.77317 | -9.91401 |
| y | -13.62870 | 12.19457 | -1.43413 |
| z | -6.66021 | 3.07006 | -3.59015 |
| μ [Debye] | 27.04757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15126616 | Eh |
| Dispersion correction | -0.02476334 | Eh |
| Final Single Point Energy | -2045.1760295 | Eh |
| CPCM Dielectric | -0.107449 | Eh |
| Nuclear Repulsion | 2723.30674412 | Eh |
Report data
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