GENERAL INFO
| Title: | difenoconazole_RS_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438265 |
| 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 | 1.734442 |
| Cl2 | C27 | 1.732164 |
| O3 | C10 | 1.429729 |
| O3 | C9 | 1.397177 |
| O4 | C12 | 1.415322 |
| O4 | C9 | 1.392765 |
| O5 | C19 | 1.359907 |
| O5 | C22 | 1.367401 |
| N6 | C11 | 1.438352 |
| N6 | N7 | 1.334727 |
| N6 | C20 | 1.335667 |
| N7 | C21 | 1.307696 |
| N8 | C20 | 1.311222 |
| N8 | C21 | 1.348514 |
| C9 | C11 | 1.531035 |
| C9 | C13 | 1.528540 |
| C10 | C14 | 1.512957 |
| C10 | H28 | 1.093178 |
| C10 | C12 | 1.527448 |
| C11 | H29 | 1.088614 |
| C11 | H30 | 1.088646 |
| C12 | H32 | 1.095632 |
| C12 | H31 | 1.089751 |
| C13 | C15 | 1.394586 |
| C13 | C16 | 1.391830 |
| C14 | H35 | 1.091288 |
| C14 | H34 | 1.090983 |
| C14 | H33 | 1.090340 |
| C15 | C17 | 1.384819 |
| C16 | C18 | 1.384307 |
| C16 | H36 | 1.080794 |
| C17 | C19 | 1.386725 |
| C17 | H37 | 1.082107 |
| C18 | H38 | 1.081805 |
| C18 | C19 | 1.387095 |
| C20 | H39 | 1.078410 |
| C21 | H40 | 1.079099 |
| C22 | C23 | 1.386592 |
| C22 | C24 | 1.388918 |
| C23 | H41 | 1.082358 |
| C23 | C25 | 1.385931 |
| C24 | H42 | 1.082478 |
| C24 | C26 | 1.385507 |
| C25 | H43 | 1.081455 |
| C25 | C27 | 1.385460 |
| C26 | H44 | 1.081425 |
| C26 | C27 | 1.386314 |
Solvation input
| CPCM Dielectric | -0.02887997Eh |
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 | -2044.69940760 | Eh |
| Nuclear Repulsion | 2695.86420659 | Eh |
| Electronic Energy | -4740.56361419 | Eh |
| One Electron Energy | -8162.04801751 | Eh |
| Two Electron Energy | 3421.48440331 | Eh |
| Potential Energy | -4083.39634916 | Eh |
| Kinetic Energy | 2038.69694156 | Eh |
| Virial Ratio | 2.00294427 | |
| Dispersion correction | -0.024760702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.03164 | -26.84367 | -0.81203 |
| y | -3.20532 | 4.67786 | 1.47254 |
| z | -9.93566 | 9.23324 | -0.70242 |
| μ [Debye] | 4.63218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6994076 | Eh |
| Final Single Point Energy | -2044.7241683 | |
| CPCM Dielectric | -0.02887997 | Eh |
| Nuclear Repulsion | 2695.86420659 | Eh |
| Dispersion correction | -0.024760702 | Eh |
Report data
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