GENERAL INFO
| Title: | difenoconazole_RR_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210185 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733086 |
| Cl2 | C27 | 1.732035 |
| O3 | C10 | 1.426115 |
| O3 | C9 | 1.393403 |
| O4 | C12 | 1.417593 |
| O4 | C9 | 1.397631 |
| O5 | C22 | 1.367494 |
| O5 | C19 | 1.360247 |
| N6 | C11 | 1.439486 |
| N6 | C20 | 1.336046 |
| N6 | N7 | 1.334477 |
| N7 | C21 | 1.307461 |
| N8 | C21 | 1.348167 |
| N8 | C20 | 1.310840 |
| C9 | C11 | 1.532529 |
| C9 | C13 | 1.527519 |
| C10 | C12 | 1.537923 |
| C10 | C14 | 1.512665 |
| C10 | H28 | 1.092790 |
| C11 | H29 | 1.090409 |
| C11 | H30 | 1.087181 |
| C12 | H32 | 1.095805 |
| C12 | H31 | 1.089710 |
| C13 | C16 | 1.392174 |
| C13 | C15 | 1.391996 |
| C14 | H34 | 1.091482 |
| C14 | H35 | 1.091005 |
| C14 | H33 | 1.090138 |
| C15 | C17 | 1.386224 |
| C16 | C18 | 1.382232 |
| C16 | H36 | 1.081086 |
| C17 | C19 | 1.387505 |
| C17 | H37 | 1.081925 |
| C18 | C19 | 1.386076 |
| C18 | H38 | 1.082215 |
| C20 | H39 | 1.078593 |
| C21 | H40 | 1.079098 |
| C22 | C24 | 1.388940 |
| C22 | C23 | 1.386325 |
| C23 | C25 | 1.386124 |
| C23 | H41 | 1.082319 |
| C24 | C26 | 1.385404 |
| C24 | H42 | 1.082585 |
| C25 | C27 | 1.385409 |
| C25 | H43 | 1.081484 |
| C26 | C27 | 1.386563 |
| C26 | H44 | 1.081398 |
Solvation input
| CPCM Dielectric | -0.02903403Eh |
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 | -2044.69711002 | Eh |
| Nuclear Repulsion | 2783.50956615 | Eh |
| Electronic Energy | -4828.20667617 | Eh |
| One Electron Energy | -8338.07680078 | Eh |
| Two Electron Energy | 3509.87012461 | Eh |
| Potential Energy | -4083.40016478 | Eh |
| Kinetic Energy | 2038.70305476 | Eh |
| Virial Ratio | 2.00294013 | |
| Dispersion correction | -0.026090084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.00320 | -23.72303 | 1.28017 |
| y | -4.59517 | 2.73488 | -1.86028 |
| z | -9.91533 | 9.23741 | -0.67791 |
| μ [Debye] | 5.99296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69711002 | Eh |
| Final Single Point Energy | -2044.72320011 | |
| CPCM Dielectric | -0.02903403 | Eh |
| Nuclear Repulsion | 2783.50956615 | Eh |
| Dispersion correction | -0.026090084 | Eh |
Report data
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