GENERAL INFO
| Title: | oxaziclomefone_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379229 |
| 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 | 1.731943 |
| Cl2 | C18 | 1.731371 |
| O3 | C10 | 1.412461 |
| O3 | C13 | 1.343708 |
| O4 | C11 | 1.222752 |
| N5 | C6 | 1.476881 |
| N5 | C11 | 1.363308 |
| N5 | C10 | 1.436591 |
| C6 | C8 | 1.530041 |
| C6 | C9 | 1.532178 |
| C6 | C7 | 1.527678 |
| C7 | C14 | 1.388042 |
| C7 | C15 | 1.392311 |
| C8 | H28 | 1.089982 |
| C8 | H26 | 1.090223 |
| C8 | H27 | 1.088282 |
| C9 | H30 | 1.089554 |
| C9 | H29 | 1.090869 |
| C9 | H31 | 1.091129 |
| C10 | H33 | 1.097511 |
| C10 | H32 | 1.082997 |
| C11 | C12 | 1.477286 |
| C12 | C13 | 1.351790 |
| C12 | C16 | 1.477348 |
| C13 | C19 | 1.485184 |
| C14 | H34 | 1.080734 |
| C14 | C18 | 1.386140 |
| C15 | H35 | 1.082634 |
| C15 | C17 | 1.381912 |
| C16 | C21 | 1.394648 |
| C16 | C22 | 1.395861 |
| C17 | C20 | 1.386199 |
| C18 | C20 | 1.382903 |
| C19 | H37 | 1.091972 |
| C19 | H38 | 1.086216 |
| C19 | H36 | 1.092215 |
| C20 | H39 | 1.081002 |
| C21 | H40 | 1.083536 |
| C21 | C23 | 1.388283 |
| C22 | C24 | 1.386904 |
| C22 | H41 | 1.081534 |
| C23 | C25 | 1.387200 |
| C23 | H42 | 1.082613 |
| C24 | C25 | 1.388825 |
| C24 | H43 | 1.082660 |
| C25 | H44 | 1.082609 |
Solvation input
| CPCM Dielectric | -0.03216715Eh |
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 | -1899.30207829 | Eh |
| Nuclear Repulsion | 2475.20466912 | Eh |
| Electronic Energy | -4374.50674741 | Eh |
| One Electron Energy | -7524.24544813 | Eh |
| Two Electron Energy | 3149.73870072 | Eh |
| Potential Energy | -3792.95928190 | Eh |
| Kinetic Energy | 1893.65720361 | Eh |
| Virial Ratio | 2.00298094 | |
| Dispersion correction | -0.024929241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.78848 | 28.63503 | -1.15345 |
| y | 19.41278 | -16.87987 | 2.53292 |
| z | 4.26421 | -5.28695 | -1.02274 |
| μ [Debye] | 7.53682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30207829 | Eh |
| Final Single Point Energy | -1899.32700753 | |
| CPCM Dielectric | -0.03216715 | Eh |
| Nuclear Repulsion | 2475.20466912 | Eh |
| Dispersion correction | -0.024929241 | Eh |
Report data
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