GENERAL INFO
| Title: | difenoconazole_RR_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438433 |
| 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 | 1.733297 |
| Cl2 | C27 | 1.732509 |
| O3 | C10 | 1.428230 |
| O3 | C9 | 1.396290 |
| O4 | C12 | 1.419252 |
| O4 | C9 | 1.398738 |
| O5 | C19 | 1.368690 |
| O5 | C22 | 1.371633 |
| N6 | C11 | 1.439272 |
| N6 | N7 | 1.336869 |
| N6 | C20 | 1.334736 |
| N7 | C21 | 1.307924 |
| N8 | C21 | 1.347776 |
| N8 | C20 | 1.310230 |
| C9 | C13 | 1.528571 |
| C9 | C11 | 1.538254 |
| C10 | C12 | 1.536851 |
| C10 | H28 | 1.092200 |
| C10 | C14 | 1.511813 |
| C11 | H30 | 1.088698 |
| C11 | H29 | 1.089726 |
| C12 | H31 | 1.089067 |
| C12 | H32 | 1.095815 |
| C13 | C15 | 1.392098 |
| C13 | C16 | 1.393510 |
| C14 | H33 | 1.091006 |
| C14 | H34 | 1.090863 |
| C14 | H35 | 1.089619 |
| C15 | C17 | 1.386490 |
| C16 | C18 | 1.381915 |
| C16 | H36 | 1.080137 |
| C17 | C19 | 1.383581 |
| C17 | H37 | 1.081664 |
| C18 | H38 | 1.081969 |
| C18 | C19 | 1.386144 |
| C20 | H39 | 1.079011 |
| C21 | H40 | 1.078661 |
| C22 | C23 | 1.386945 |
| C22 | C24 | 1.389581 |
| C23 | H41 | 1.081931 |
| C23 | C25 | 1.385694 |
| C24 | H42 | 1.082866 |
| C24 | C26 | 1.386005 |
| C25 | H43 | 1.081142 |
| C25 | C27 | 1.385623 |
| C26 | H44 | 1.081283 |
| C26 | C27 | 1.385735 |
Solvation input
| CPCM Dielectric | -0.03161378Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68450612 | Eh |
| Nuclear Repulsion | 2836.13005956 | Eh |
| Electronic Energy | -4880.81456568 | Eh |
| One Electron Energy | -8443.31035046 | Eh |
| Two Electron Energy | 3562.49578478 | Eh |
| Potential Energy | -4083.38397943 | Eh |
| Kinetic Energy | 2038.69947331 | Eh |
| Virial Ratio | 2.00293571 | |
| Dispersion correction | -0.028075932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.20655 | -21.63301 | 1.57353 |
| y | -7.68003 | 6.14838 | -1.53165 |
| z | -8.39851 | 7.81724 | -0.58127 |
| μ [Debye] | 5.77377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68450612 | Eh |
| Final Single Point Energy | -2044.71258205 | |
| CPCM Dielectric | -0.03161378 | Eh |
| Nuclear Repulsion | 2836.13005956 | Eh |
| Dispersion correction | -0.028075932 | Eh |
Report data
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