GENERAL INFO
| Title: | oxaziclomefone_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379233 |
| 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 | 1.732053 |
| Cl2 | C18 | 1.731815 |
| O3 | C10 | 1.414643 |
| O3 | C13 | 1.342186 |
| O4 | C11 | 1.222001 |
| N5 | C6 | 1.474966 |
| N5 | C10 | 1.433122 |
| N5 | C11 | 1.365792 |
| C6 | C7 | 1.527814 |
| C6 | C8 | 1.529111 |
| C6 | C9 | 1.533010 |
| C7 | C15 | 1.387741 |
| C7 | C14 | 1.392666 |
| C8 | H28 | 1.090428 |
| C8 | H26 | 1.090880 |
| C8 | H27 | 1.088135 |
| C9 | H31 | 1.089676 |
| C9 | H30 | 1.090775 |
| C9 | H29 | 1.091054 |
| C10 | H33 | 1.083452 |
| C10 | H32 | 1.097041 |
| C11 | C12 | 1.476003 |
| C12 | C13 | 1.353267 |
| C12 | C16 | 1.477548 |
| C13 | C19 | 1.485300 |
| C14 | C18 | 1.381766 |
| C14 | H34 | 1.082748 |
| C15 | C17 | 1.386532 |
| C15 | H35 | 1.080713 |
| C16 | C22 | 1.396096 |
| C16 | C21 | 1.394436 |
| C17 | C20 | 1.383012 |
| C18 | C20 | 1.386227 |
| C19 | H36 | 1.091852 |
| C19 | H37 | 1.092185 |
| C19 | H38 | 1.086172 |
| C20 | H39 | 1.080960 |
| C21 | C23 | 1.388419 |
| C21 | H40 | 1.083570 |
| C22 | H41 | 1.081841 |
| C22 | C24 | 1.386756 |
| C23 | C25 | 1.387502 |
| C23 | H42 | 1.082707 |
| C24 | C25 | 1.389041 |
| C24 | H43 | 1.082732 |
| C25 | H44 | 1.082537 |
Solvation input
| CPCM Dielectric | -0.03124831Eh |
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 | -1899.30268048 | Eh |
| Nuclear Repulsion | 2499.29848972 | Eh |
| Electronic Energy | -4398.60117020 | Eh |
| One Electron Energy | -7572.44640331 | Eh |
| Two Electron Energy | 3173.84523311 | Eh |
| Potential Energy | -3792.95861220 | Eh |
| Kinetic Energy | 1893.65593172 | Eh |
| Virial Ratio | 2.00298193 | |
| Dispersion correction | -0.025534135 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.74729 | 26.75987 | -0.98741 |
| y | 18.59530 | -16.04103 | 2.55427 |
| z | -1.46498 | 0.33012 | -1.13486 |
| μ [Debye] | 7.53469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30268048 | Eh |
| Final Single Point Energy | -1899.32821462 | |
| CPCM Dielectric | -0.03124831 | Eh |
| Nuclear Repulsion | 2499.29848972 | Eh |
| Dispersion correction | -0.025534135 | Eh |
Report data
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