GENERAL INFO
| Title: | oxaziclomefone_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379230 |
| 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 | 1.731822 |
| Cl2 | C18 | 1.731408 |
| O3 | C13 | 1.345214 |
| O3 | C10 | 1.412278 |
| O4 | C11 | 1.222745 |
| N5 | C6 | 1.476898 |
| N5 | C10 | 1.436407 |
| N5 | C11 | 1.362347 |
| C6 | C7 | 1.528278 |
| C6 | C8 | 1.529050 |
| C6 | C9 | 1.532720 |
| C7 | C14 | 1.387837 |
| C7 | C15 | 1.392411 |
| C8 | H26 | 1.090132 |
| C8 | H27 | 1.090230 |
| C8 | H28 | 1.088943 |
| C9 | H31 | 1.090993 |
| C9 | H29 | 1.089590 |
| C9 | H30 | 1.090854 |
| C10 | H33 | 1.097187 |
| C10 | H32 | 1.083076 |
| C11 | C12 | 1.478256 |
| C12 | C13 | 1.351574 |
| C12 | C16 | 1.476407 |
| C13 | C19 | 1.485114 |
| C14 | C18 | 1.386155 |
| C14 | H34 | 1.080601 |
| C15 | H35 | 1.082704 |
| C15 | C17 | 1.382105 |
| C16 | C22 | 1.395814 |
| C16 | C21 | 1.395911 |
| C17 | C20 | 1.386419 |
| C18 | C20 | 1.382857 |
| C19 | H36 | 1.092154 |
| C19 | H37 | 1.086298 |
| C19 | H38 | 1.091961 |
| C20 | H39 | 1.080981 |
| C21 | H40 | 1.081079 |
| C21 | C23 | 1.387660 |
| C22 | H41 | 1.083453 |
| C22 | C24 | 1.387342 |
| C23 | C25 | 1.388598 |
| C23 | H42 | 1.082596 |
| C24 | C25 | 1.387453 |
| C24 | H43 | 1.082583 |
| C25 | H44 | 1.082543 |
Solvation input
| CPCM Dielectric | -0.03209168Eh |
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 | -1899.30151016 | Eh |
| Nuclear Repulsion | 2477.70299769 | Eh |
| Electronic Energy | -4377.00450785 | Eh |
| One Electron Energy | -7529.28935106 | Eh |
| Two Electron Energy | 3152.28484322 | Eh |
| Potential Energy | -3792.95947167 | Eh |
| Kinetic Energy | 1893.65796151 | Eh |
| Virial Ratio | 2.00298024 | |
| Dispersion correction | -0.024965661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.01699 | 27.79585 | -1.22114 |
| y | 19.72550 | -17.08273 | 2.64278 |
| z | 6.38317 | -7.17184 | -0.78867 |
| μ [Debye] | 7.66657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30151016 | Eh |
| Final Single Point Energy | -1899.32647582 | |
| CPCM Dielectric | -0.03209168 | Eh |
| Nuclear Repulsion | 2477.70299769 | Eh |
| Dispersion correction | -0.024965661 | Eh |
Report data
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