GENERAL INFO
| Title: | difenoconazole_RS_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438341 |
| 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 | 1.735925 |
| Cl2 | C27 | 1.732097 |
| O3 | C10 | 1.432375 |
| O3 | C9 | 1.399988 |
| O4 | C12 | 1.415560 |
| O4 | C9 | 1.393320 |
| O5 | C19 | 1.358928 |
| O5 | C22 | 1.369814 |
| N6 | C11 | 1.438177 |
| N6 | C20 | 1.335604 |
| N6 | N7 | 1.333936 |
| N7 | C21 | 1.308468 |
| N8 | C21 | 1.348322 |
| N8 | C20 | 1.310962 |
| C9 | C11 | 1.535836 |
| C9 | C13 | 1.528826 |
| C10 | C14 | 1.514370 |
| C10 | H28 | 1.093948 |
| C10 | C12 | 1.528573 |
| C11 | H30 | 1.090066 |
| C11 | H29 | 1.087977 |
| C12 | H32 | 1.095621 |
| C12 | H31 | 1.089747 |
| C13 | C16 | 1.393256 |
| C13 | C15 | 1.392525 |
| C14 | H34 | 1.091039 |
| C14 | H33 | 1.090463 |
| C14 | H35 | 1.091956 |
| C15 | C17 | 1.387344 |
| C16 | C18 | 1.381789 |
| C16 | H36 | 1.080524 |
| C17 | H37 | 1.081907 |
| C17 | C19 | 1.387199 |
| C18 | C19 | 1.387653 |
| C18 | H38 | 1.082280 |
| C20 | H39 | 1.079622 |
| C21 | H40 | 1.079384 |
| C22 | C23 | 1.388487 |
| C22 | C24 | 1.385634 |
| C23 | H41 | 1.082990 |
| C23 | C25 | 1.385320 |
| C24 | C26 | 1.386905 |
| C24 | H42 | 1.082364 |
| C25 | H43 | 1.081488 |
| C25 | C27 | 1.387435 |
| C26 | H44 | 1.081731 |
| C26 | C27 | 1.385412 |
Solvation input
| CPCM Dielectric | -0.03060190Eh |
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 | -2044.69752916 | Eh |
| Nuclear Repulsion | 2764.60100270 | Eh |
| Electronic Energy | -4809.29853186 | Eh |
| One Electron Energy | -8300.17007978 | Eh |
| Two Electron Energy | 3490.87154793 | Eh |
| Potential Energy | -4083.37357446 | Eh |
| Kinetic Energy | 2038.67604531 | Eh |
| Virial Ratio | 2.00295362 | |
| Dispersion correction | -0.025370021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.78454 | -31.16677 | 0.61777 |
| y | 2.35102 | -0.52749 | 1.82354 |
| z | -9.39737 | 9.44196 | 0.04459 |
| μ [Debye] | 4.89514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69752916 | Eh |
| Final Single Point Energy | -2044.72289918 | |
| CPCM Dielectric | -0.0306019 | Eh |
| Nuclear Repulsion | 2764.6010027 | Eh |
| Dispersion correction | -0.025370021 | Eh |
Report data
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