GENERAL INFO
| Title: | difenoconazole_RR_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438489 |
| 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 | 1.734758 |
| Cl2 | C27 | 1.731518 |
| O3 | C9 | 1.399391 |
| O3 | C10 | 1.430549 |
| O4 | C9 | 1.394113 |
| O4 | C12 | 1.413233 |
| O5 | C19 | 1.359633 |
| O5 | C22 | 1.369664 |
| N6 | C11 | 1.438122 |
| N6 | N7 | 1.333924 |
| N6 | C20 | 1.335852 |
| N7 | C21 | 1.308565 |
| N8 | C21 | 1.347825 |
| N8 | C20 | 1.309715 |
| C9 | C11 | 1.535211 |
| C9 | C13 | 1.528686 |
| C10 | H28 | 1.094446 |
| C10 | C14 | 1.510783 |
| C10 | C12 | 1.527818 |
| C11 | H30 | 1.090084 |
| C11 | H29 | 1.088645 |
| C12 | H31 | 1.089276 |
| C12 | H32 | 1.097345 |
| C13 | C15 | 1.394134 |
| C13 | C16 | 1.391659 |
| C14 | H34 | 1.091480 |
| C14 | H33 | 1.090254 |
| C14 | H35 | 1.091137 |
| C15 | C17 | 1.384747 |
| C16 | C18 | 1.383764 |
| C16 | H36 | 1.080305 |
| C17 | C19 | 1.387201 |
| C17 | H37 | 1.082111 |
| C18 | H38 | 1.081620 |
| C18 | C19 | 1.387026 |
| C20 | H39 | 1.079132 |
| C21 | H40 | 1.079051 |
| C22 | C23 | 1.388622 |
| C22 | C24 | 1.385468 |
| C23 | C25 | 1.384945 |
| C23 | H41 | 1.082680 |
| C24 | C26 | 1.386622 |
| C24 | H42 | 1.082307 |
| C25 | C27 | 1.386960 |
| C25 | H43 | 1.081447 |
| C26 | H44 | 1.081436 |
| C26 | C27 | 1.385366 |
Solvation input
| CPCM Dielectric | -0.03035009Eh |
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 | -2044.69719774 | Eh |
| Nuclear Repulsion | 2772.83443293 | Eh |
| Electronic Energy | -4817.53163067 | Eh |
| One Electron Energy | -8316.52885899 | Eh |
| Two Electron Energy | 3498.99722832 | Eh |
| Potential Energy | -4083.39991783 | Eh |
| Kinetic Energy | 2038.70272009 | Eh |
| Virial Ratio | 2.00294034 | |
| Dispersion correction | -0.025754130 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.69654 | -17.12704 | 0.56949 |
| y | -6.87516 | 5.06420 | -1.81096 |
| z | 10.99493 | -11.21470 | -0.21978 |
| μ [Debye] | 4.85757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69719774 | Eh |
| Final Single Point Energy | -2044.72295187 | |
| CPCM Dielectric | -0.03035009 | Eh |
| Nuclear Repulsion | 2772.83443293 | Eh |
| Dispersion correction | -0.025754130 | Eh |
Report data
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