GENERAL INFO
| Title: | oxaziclomefone_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379232 |
| 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 | 1.731695 |
| Cl2 | C18 | 1.731019 |
| O3 | C10 | 1.411805 |
| O3 | C13 | 1.346852 |
| O4 | C11 | 1.223348 |
| N5 | C6 | 1.476217 |
| N5 | C11 | 1.361433 |
| N5 | C10 | 1.438882 |
| C6 | C8 | 1.528720 |
| C6 | C9 | 1.532755 |
| C6 | C7 | 1.527806 |
| C7 | C14 | 1.387598 |
| C7 | C15 | 1.392274 |
| C8 | H26 | 1.090133 |
| C8 | H27 | 1.090226 |
| C8 | H28 | 1.088545 |
| C9 | H29 | 1.091049 |
| C9 | H30 | 1.089663 |
| C9 | H31 | 1.090861 |
| C10 | H33 | 1.097834 |
| C10 | H32 | 1.083355 |
| C11 | C12 | 1.474565 |
| C12 | C13 | 1.347148 |
| C12 | C16 | 1.479924 |
| C13 | C19 | 1.483233 |
| C14 | H34 | 1.080740 |
| C14 | C18 | 1.386247 |
| C15 | H35 | 1.082682 |
| C15 | C17 | 1.381742 |
| C16 | C21 | 1.392803 |
| C16 | C22 | 1.392715 |
| C17 | C20 | 1.386332 |
| C18 | C20 | 1.383097 |
| C19 | H36 | 1.092283 |
| C19 | H37 | 1.086465 |
| C19 | H38 | 1.091836 |
| C20 | H39 | 1.081014 |
| C21 | H40 | 1.083340 |
| C21 | C23 | 1.388106 |
| C22 | C24 | 1.388019 |
| C22 | H41 | 1.083209 |
| C23 | C25 | 1.387967 |
| C23 | H42 | 1.082723 |
| C24 | C25 | 1.388637 |
| C24 | H43 | 1.082636 |
| C25 | H44 | 1.082594 |
Solvation input
| CPCM Dielectric | -0.03422853Eh |
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 | -1899.30126286 | Eh |
| Nuclear Repulsion | 2484.22763960 | Eh |
| Electronic Energy | -4383.52890246 | Eh |
| One Electron Energy | -7542.40904212 | Eh |
| Two Electron Energy | 3158.88013966 | Eh |
| Potential Energy | -3792.96967803 | Eh |
| Kinetic Energy | 1893.66841516 | Eh |
| Virial Ratio | 2.00297457 | |
| Dispersion correction | -0.025111434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.30520 | 27.22312 | -1.08208 |
| y | 19.96814 | -17.50580 | 2.46234 |
| z | 3.03121 | -4.18369 | -1.15249 |
| μ [Debye] | 7.43764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30126286 | Eh |
| Final Single Point Energy | -1899.3263743 | |
| CPCM Dielectric | -0.03422853 | Eh |
| Nuclear Repulsion | 2484.2276396 | Eh |
| Dispersion correction | -0.025111434 | Eh |
Report data
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