GENERAL INFO
| Title: | oxaziclomefone_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379235 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19Cl2NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.732139 |
| Cl2 | C18 | 1.731517 |
| O3 | C10 | 1.410185 |
| O3 | C13 | 1.346038 |
| O4 | C11 | 1.222976 |
| N5 | C6 | 1.476791 |
| N5 | C11 | 1.362049 |
| N5 | C10 | 1.439564 |
| C6 | C8 | 1.530298 |
| C6 | C9 | 1.532492 |
| C6 | C7 | 1.528228 |
| C7 | C14 | 1.388203 |
| C7 | C15 | 1.392624 |
| C8 | H28 | 1.089947 |
| C8 | H26 | 1.090136 |
| C8 | H27 | 1.087855 |
| C9 | H31 | 1.089590 |
| C9 | H30 | 1.090876 |
| C9 | H29 | 1.091174 |
| C10 | H32 | 1.083098 |
| C10 | H33 | 1.098103 |
| C11 | C12 | 1.478189 |
| C12 | C13 | 1.349758 |
| C12 | C16 | 1.477763 |
| C13 | C19 | 1.485042 |
| C14 | H34 | 1.080775 |
| C14 | C18 | 1.386473 |
| C15 | H35 | 1.082539 |
| C15 | C17 | 1.382027 |
| C16 | C21 | 1.395122 |
| C16 | C22 | 1.393370 |
| C17 | C20 | 1.386049 |
| C18 | C20 | 1.382944 |
| C19 | H38 | 1.092671 |
| C19 | H36 | 1.086122 |
| C19 | H37 | 1.091007 |
| C20 | H39 | 1.080993 |
| C21 | H40 | 1.083556 |
| C21 | C23 | 1.386413 |
| C22 | C24 | 1.388550 |
| C22 | H41 | 1.083368 |
| C23 | C25 | 1.389038 |
| C23 | H42 | 1.082615 |
| C24 | C25 | 1.387442 |
| C24 | H43 | 1.082650 |
| C25 | H44 | 1.082539 |
Solvation input
| CPCM Dielectric | -0.03405597Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1899.30188900 | Eh |
| Nuclear Repulsion | 2483.26742516 | Eh |
| Electronic Energy | -4382.56931416 | Eh |
| One Electron Energy | -7540.29104428 | Eh |
| Two Electron Energy | 3157.72173011 | Eh |
| Potential Energy | -3792.95426759 | Eh |
| Kinetic Energy | 1893.65237858 | Eh |
| Virial Ratio | 2.00298339 | |
| Dispersion correction | -0.025110693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.66726 | 27.63405 | -1.03321 |
| y | 19.30639 | -16.85050 | 2.45589 |
| z | 4.43413 | -5.53709 | -1.10295 |
| μ [Debye] | 7.32964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.301889 | Eh |
| Final Single Point Energy | -1899.3269997 | |
| CPCM Dielectric | -0.03405597 | Eh |
| Nuclear Repulsion | 2483.26742516 | Eh |
| Dispersion correction | -0.025110693 | Eh |
Report data
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