GENERAL INFO
| Title: | difenoconazole_RS_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438292 |
| 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 | 1.733529 |
| Cl2 | C27 | 1.731960 |
| O3 | C10 | 1.429206 |
| O3 | C9 | 1.398747 |
| O4 | C9 | 1.395256 |
| O4 | C12 | 1.417164 |
| O5 | C22 | 1.368550 |
| O5 | C19 | 1.360478 |
| N6 | C11 | 1.440072 |
| N6 | N7 | 1.334561 |
| N6 | C20 | 1.335745 |
| N7 | C21 | 1.307389 |
| N8 | C20 | 1.310748 |
| N8 | C21 | 1.348029 |
| C9 | C13 | 1.526434 |
| C9 | C11 | 1.533411 |
| C10 | C14 | 1.512842 |
| C10 | H28 | 1.092819 |
| C10 | C12 | 1.526142 |
| C11 | H30 | 1.087276 |
| C11 | H29 | 1.090420 |
| C12 | H31 | 1.089813 |
| C12 | H32 | 1.095245 |
| C13 | C16 | 1.390884 |
| C13 | C15 | 1.392909 |
| C14 | H34 | 1.091881 |
| C14 | H33 | 1.090724 |
| C14 | H35 | 1.090575 |
| C15 | C17 | 1.384232 |
| C16 | C18 | 1.384277 |
| C16 | H36 | 1.081090 |
| C17 | H37 | 1.082122 |
| C17 | C19 | 1.387034 |
| C18 | H38 | 1.081752 |
| C18 | C19 | 1.386832 |
| C20 | H39 | 1.078373 |
| C21 | H40 | 1.078969 |
| C22 | C23 | 1.388680 |
| C22 | C24 | 1.385468 |
| C23 | H41 | 1.082528 |
| C23 | C25 | 1.385032 |
| C24 | H42 | 1.082247 |
| C24 | C26 | 1.386607 |
| C25 | H43 | 1.081297 |
| C25 | C27 | 1.386677 |
| C26 | H44 | 1.081286 |
| C26 | C27 | 1.385036 |
Solvation input
| CPCM Dielectric | -0.02928350Eh |
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 | -2044.69777263 | Eh |
| Nuclear Repulsion | 2749.54313012 | Eh |
| Electronic Energy | -4794.24090275 | Eh |
| One Electron Energy | -8270.17973738 | Eh |
| Two Electron Energy | 3475.93883462 | Eh |
| Potential Energy | -4083.40694408 | Eh |
| Kinetic Energy | 2038.70917145 | Eh |
| Virial Ratio | 2.00293745 | |
| Dispersion correction | -0.024939522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.42006 | -24.35955 | 1.06050 |
| y | 0.94531 | 0.59999 | 1.54530 |
| z | 11.17399 | -9.77366 | 1.40033 |
| μ [Debye] | 5.94670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69777263 | Eh |
| Final Single Point Energy | -2044.72271216 | |
| CPCM Dielectric | -0.0292835 | Eh |
| Nuclear Repulsion | 2749.54313012 | Eh |
| Dispersion correction | -0.024939522 | Eh |
Report data
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