GENERAL INFO
| Title: | oxaziclomefone_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/379238 |
| 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 | 1.732063 |
| Cl2 | C18 | 1.732049 |
| O3 | C13 | 1.341952 |
| O3 | C10 | 1.413981 |
| O4 | C11 | 1.222107 |
| N5 | C6 | 1.474196 |
| N5 | C10 | 1.433354 |
| N5 | C11 | 1.365534 |
| C6 | C9 | 1.529147 |
| C6 | C8 | 1.533308 |
| C6 | C7 | 1.527834 |
| C7 | C14 | 1.387653 |
| C7 | C15 | 1.393088 |
| C8 | H28 | 1.091102 |
| C8 | H27 | 1.089740 |
| C8 | H26 | 1.090720 |
| C9 | H29 | 1.090529 |
| C9 | H30 | 1.091000 |
| C9 | H31 | 1.088448 |
| C10 | H32 | 1.083384 |
| C10 | H33 | 1.097047 |
| C11 | C12 | 1.475724 |
| C12 | C13 | 1.353106 |
| C12 | C16 | 1.477446 |
| C13 | C19 | 1.485123 |
| C14 | H34 | 1.080632 |
| C14 | C18 | 1.386401 |
| C15 | H35 | 1.082714 |
| C15 | C17 | 1.381870 |
| C16 | C21 | 1.395898 |
| C16 | C22 | 1.394397 |
| C17 | C20 | 1.386372 |
| C18 | C20 | 1.382998 |
| C19 | H38 | 1.091793 |
| C19 | H37 | 1.092260 |
| C19 | H36 | 1.086168 |
| C20 | H39 | 1.081102 |
| C21 | H40 | 1.081919 |
| C21 | C23 | 1.386622 |
| C22 | H41 | 1.083523 |
| C22 | C24 | 1.388245 |
| C23 | H42 | 1.082733 |
| C23 | C25 | 1.389121 |
| C24 | C25 | 1.387347 |
| C24 | H43 | 1.082648 |
| C25 | H44 | 1.082566 |
Solvation input
| CPCM Dielectric | -0.03138733Eh |
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 | -1899.30272507 | Eh |
| Nuclear Repulsion | 2497.56919697 | Eh |
| Electronic Energy | -4396.87192205 | Eh |
| One Electron Energy | -7568.99088713 | Eh |
| Two Electron Energy | 3172.11896509 | Eh |
| Potential Energy | -3792.96132585 | Eh |
| Kinetic Energy | 1893.65860078 | Eh |
| Virial Ratio | 2.00298054 | |
| Dispersion correction | -0.025497698 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.35431 | 26.18365 | -1.17066 |
| y | 18.01345 | -15.28318 | 2.73027 |
| z | -7.81968 | 8.15503 | 0.33536 |
| μ [Debye] | 7.59876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1899.30272507 | Eh |
| Final Single Point Energy | -1899.32822277 | |
| CPCM Dielectric | -0.03138733 | Eh |
| Nuclear Repulsion | 2497.56919697 | Eh |
| Dispersion correction | -0.025497698 | Eh |
Report data
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