GENERAL INFO
| Title: | difenoconazole_RS_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438298 |
| 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 | 1.732595 |
| Cl2 | C27 | 1.731812 |
| O3 | C10 | 1.423511 |
| O3 | C9 | 1.390382 |
| O4 | C12 | 1.418862 |
| O4 | C9 | 1.400147 |
| O5 | C19 | 1.359270 |
| O5 | C22 | 1.366752 |
| N6 | C20 | 1.336521 |
| N6 | N7 | 1.334598 |
| N6 | C11 | 1.439278 |
| N7 | C21 | 1.307461 |
| N8 | C21 | 1.348494 |
| N8 | C20 | 1.310836 |
| C9 | C11 | 1.533601 |
| C9 | C13 | 1.527801 |
| C10 | C14 | 1.509279 |
| C10 | C12 | 1.539233 |
| C10 | H28 | 1.095656 |
| C11 | H30 | 1.087076 |
| C11 | H29 | 1.090268 |
| C12 | H31 | 1.091982 |
| C12 | H32 | 1.093543 |
| C13 | C16 | 1.392229 |
| C13 | C15 | 1.392299 |
| C14 | H35 | 1.090558 |
| C14 | H34 | 1.090351 |
| C14 | H33 | 1.091353 |
| C15 | C17 | 1.387135 |
| C16 | C18 | 1.381468 |
| C16 | H36 | 1.080654 |
| C17 | H37 | 1.081934 |
| C17 | C19 | 1.387490 |
| C18 | H38 | 1.082054 |
| C18 | C19 | 1.386181 |
| C20 | H39 | 1.078596 |
| C21 | H40 | 1.079118 |
| C22 | C24 | 1.388495 |
| C22 | C23 | 1.386887 |
| C23 | H41 | 1.082379 |
| C23 | C25 | 1.385471 |
| C24 | C26 | 1.385876 |
| C24 | H42 | 1.082601 |
| C25 | H43 | 1.081498 |
| C25 | C27 | 1.385740 |
| C26 | C27 | 1.386408 |
| C26 | H44 | 1.081434 |
Solvation input
| CPCM Dielectric | -0.02888230Eh |
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 | -2044.69770753 | Eh |
| Nuclear Repulsion | 2762.40778779 | Eh |
| Electronic Energy | -4807.10549532 | Eh |
| One Electron Energy | -8295.92493620 | Eh |
| Two Electron Energy | 3488.81944088 | Eh |
| Potential Energy | -4083.39271518 | Eh |
| Kinetic Energy | 2038.69500765 | Eh |
| Virial Ratio | 2.00294438 | |
| Dispersion correction | -0.025149114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.31636 | -28.01643 | 1.29993 |
| y | 5.33616 | -3.44053 | 1.89564 |
| z | 10.73368 | -10.08347 | 0.65022 |
| μ [Debye] | 6.07167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69770753 | Eh |
| Final Single Point Energy | -2044.72285665 | |
| CPCM Dielectric | -0.0288823 | Eh |
| Nuclear Repulsion | 2762.40778779 | Eh |
| Dispersion correction | -0.025149114 | Eh |
Report data
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