GENERAL INFO
| Title: | difenoconazole_RS_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438246 |
| 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 | 1.735058 |
| Cl2 | C27 | 1.731734 |
| O3 | C10 | 1.429100 |
| O3 | C9 | 1.402737 |
| O4 | C12 | 1.417166 |
| O4 | C9 | 1.393930 |
| O5 | C19 | 1.359020 |
| O5 | C22 | 1.366937 |
| N6 | N7 | 1.333498 |
| N6 | C20 | 1.335872 |
| N6 | C11 | 1.437569 |
| N7 | C21 | 1.308732 |
| N8 | C21 | 1.347735 |
| N8 | C20 | 1.309998 |
| C9 | C13 | 1.528895 |
| C9 | C11 | 1.538815 |
| C10 | C12 | 1.523751 |
| C10 | C14 | 1.514076 |
| C10 | H28 | 1.092664 |
| C11 | H30 | 1.087531 |
| C11 | H29 | 1.090369 |
| C12 | H32 | 1.095686 |
| C12 | H31 | 1.089670 |
| C13 | C15 | 1.392014 |
| C13 | C16 | 1.392802 |
| C14 | H33 | 1.090929 |
| C14 | H35 | 1.090546 |
| C14 | H34 | 1.092088 |
| C15 | C17 | 1.387494 |
| C16 | C18 | 1.381130 |
| C16 | H36 | 1.080475 |
| C17 | H37 | 1.081890 |
| C17 | C19 | 1.387202 |
| C18 | H38 | 1.082108 |
| C18 | C19 | 1.386473 |
| C20 | H39 | 1.079300 |
| C21 | H40 | 1.079043 |
| C22 | C24 | 1.388458 |
| C22 | C23 | 1.386793 |
| C23 | C25 | 1.385511 |
| C23 | H41 | 1.082445 |
| C24 | H42 | 1.082588 |
| C24 | C26 | 1.385710 |
| C25 | H43 | 1.081476 |
| C25 | C27 | 1.385736 |
| C26 | H44 | 1.081439 |
| C26 | C27 | 1.386404 |
Solvation input
| CPCM Dielectric | -0.03020216Eh |
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 | -2044.69665859 | Eh |
| Nuclear Repulsion | 2765.45321027 | Eh |
| Electronic Energy | -4810.14986886 | Eh |
| One Electron Energy | -8301.94243930 | Eh |
| Two Electron Energy | 3491.79257044 | Eh |
| Potential Energy | -4083.39299712 | Eh |
| Kinetic Energy | 2038.69633853 | Eh |
| Virial Ratio | 2.00294321 | |
| Dispersion correction | -0.025337929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.61114 | -29.64896 | 0.96218 |
| y | 4.90936 | -3.14625 | 1.76311 |
| z | 9.72592 | -9.81864 | -0.09272 |
| μ [Debye] | 5.11083 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69665859 | Eh |
| Final Single Point Energy | -2044.72199652 | |
| CPCM Dielectric | -0.03020216 | Eh |
| Nuclear Repulsion | 2765.45321027 | Eh |
| Dispersion correction | -0.025337929 | Eh |
Report data
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