GENERAL INFO
| Title: | difenoconazole_RR_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465229 |
| 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 | 1.733753 |
| Cl2 | C27 | 1.732014 |
| O3 | C9 | 1.388374 |
| O3 | C10 | 1.429098 |
| O4 | C12 | 1.420770 |
| O4 | C9 | 1.395770 |
| O5 | C19 | 1.354853 |
| O5 | C22 | 1.371784 |
| N6 | C20 | 1.323787 |
| N6 | C11 | 1.448236 |
| N6 | N7 | 1.336185 |
| N7 | C21 | 1.319581 |
| N7 | H45 | 1.015998 |
| N8 | C20 | 1.322131 |
| N8 | C21 | 1.322221 |
| C9 | C11 | 1.531873 |
| C9 | C13 | 1.524837 |
| C10 | C14 | 1.512122 |
| C10 | H28 | 1.092294 |
| C10 | C12 | 1.537349 |
| C11 | H30 | 1.089768 |
| C11 | H29 | 1.087951 |
| C12 | H32 | 1.094581 |
| C12 | H31 | 1.089503 |
| C13 | C15 | 1.395737 |
| C13 | C16 | 1.390683 |
| C14 | H35 | 1.091326 |
| C14 | H34 | 1.090259 |
| C14 | H33 | 1.091043 |
| C15 | C17 | 1.382476 |
| C16 | C18 | 1.385249 |
| C16 | H36 | 1.081232 |
| C17 | H37 | 1.082375 |
| C17 | C19 | 1.389538 |
| C18 | H38 | 1.081483 |
| C18 | C19 | 1.387369 |
| C20 | H39 | 1.078755 |
| C21 | H40 | 1.078308 |
| C22 | C24 | 1.387573 |
| C22 | C23 | 1.384839 |
| C23 | H41 | 1.082514 |
| C23 | C25 | 1.386742 |
| C24 | C26 | 1.385387 |
| C24 | H42 | 1.082954 |
| C25 | H43 | 1.081575 |
| C25 | C27 | 1.385382 |
| C26 | H44 | 1.081530 |
| C26 | C27 | 1.387083 |
Solvation input
| CPCM Dielectric | -0.10364031Eh |
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 | -2045.13862973 | Eh |
| Nuclear Repulsion | 2730.66253399 | Eh |
| Electronic Energy | -4775.80116372 | Eh |
| One Electron Energy | -8207.51226097 | Eh |
| Two Electron Energy | 3431.71109725 | Eh |
| Potential Energy | -4084.16536724 | Eh |
| Kinetic Energy | 2039.02673752 | Eh |
| Virial Ratio | 2.00299746 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.23725 | -15.26567 | 6.97158 |
| y | 11.23259 | -8.64109 | 2.59150 |
| z | -7.26688 | 9.39897 | 2.13209 |
| μ [Debye] | 19.66646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13862973 | Eh |
| Dispersion correction | -0.02546386 | Eh |
| Final Single Point Energy | -2045.16409358 | Eh |
| CPCM Dielectric | -0.10364031 | Eh |
| Nuclear Repulsion | 2730.66253399 | Eh |
Report data
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