GENERAL INFO
| Title: | difenoconazole_RS_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438250 |
| 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 | 1.733975 |
| Cl2 | C27 | 1.731870 |
| O3 | C10 | 1.426126 |
| O3 | C9 | 1.393116 |
| O4 | C12 | 1.416149 |
| O4 | C9 | 1.392652 |
| O5 | C19 | 1.358966 |
| O5 | C22 | 1.367586 |
| N6 | N7 | 1.334328 |
| N6 | C20 | 1.335375 |
| N6 | C11 | 1.436973 |
| N7 | C21 | 1.307248 |
| N8 | C20 | 1.310605 |
| N8 | C21 | 1.348484 |
| C9 | C11 | 1.530586 |
| C9 | C13 | 1.529048 |
| C10 | C14 | 1.511945 |
| C10 | H28 | 1.094064 |
| C10 | C12 | 1.534046 |
| C11 | H29 | 1.089250 |
| C11 | H30 | 1.088843 |
| C12 | H32 | 1.094812 |
| C12 | H31 | 1.090342 |
| C13 | C16 | 1.393697 |
| C13 | C15 | 1.392757 |
| C14 | H33 | 1.091402 |
| C14 | H35 | 1.090894 |
| C14 | H34 | 1.090653 |
| C15 | C17 | 1.388082 |
| C16 | C18 | 1.381245 |
| C16 | H36 | 1.081304 |
| C17 | H37 | 1.081990 |
| C17 | C19 | 1.386985 |
| C18 | H38 | 1.082092 |
| C18 | C19 | 1.387109 |
| C20 | H39 | 1.078303 |
| C21 | H40 | 1.079142 |
| C22 | C24 | 1.386594 |
| C22 | C23 | 1.388752 |
| C23 | H41 | 1.082580 |
| C23 | C25 | 1.385738 |
| C24 | H42 | 1.082326 |
| C24 | C26 | 1.385663 |
| C25 | H43 | 1.081417 |
| C25 | C27 | 1.386389 |
| C26 | H44 | 1.081434 |
| C26 | C27 | 1.385591 |
Solvation input
| CPCM Dielectric | -0.02915857Eh |
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 | -2044.69847186 | Eh |
| Nuclear Repulsion | 2703.94945993 | Eh |
| Electronic Energy | -4748.64793179 | Eh |
| One Electron Energy | -8178.23143435 | Eh |
| Two Electron Energy | 3429.58350257 | Eh |
| Potential Energy | -4083.39878214 | Eh |
| Kinetic Energy | 2038.70031029 | Eh |
| Virial Ratio | 2.00294215 | |
| Dispersion correction | -0.024473953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.37026 | -32.08137 | -0.71110 |
| y | 6.49541 | -4.85805 | 1.63736 |
| z | 2.26592 | -2.91362 | -0.64770 |
| μ [Debye] | 4.82683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69847186 | Eh |
| Final Single Point Energy | -2044.72294581 | |
| CPCM Dielectric | -0.02915857 | Eh |
| Nuclear Repulsion | 2703.94945993 | Eh |
| Dispersion correction | -0.024473953 | Eh |
Report data
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