GENERAL INFO
| Title: | Bromopropylate_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352162 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H16Br2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C21 | 1.886497 |
| Br2 | C22 | 1.886650 |
| O3 | C9 | 1.308925 |
| O3 | C10 | 1.454668 |
| O4 | C6 | 1.397551 |
| O4 | H28 | 0.968130 |
| O5 | C9 | 1.205734 |
| C6 | C7 | 1.521695 |
| C6 | C8 | 1.530734 |
| C6 | C9 | 1.541801 |
| C7 | C11 | 1.392599 |
| C7 | C13 | 1.388739 |
| C8 | C12 | 1.388697 |
| C8 | C14 | 1.394193 |
| C10 | H23 | 1.092061 |
| C10 | C19 | 1.511499 |
| C10 | C20 | 1.514229 |
| C11 | H24 | 1.083624 |
| C11 | C15 | 1.384959 |
| C12 | C16 | 1.388986 |
| C12 | H25 | 1.081106 |
| C13 | H26 | 1.081889 |
| C13 | C17 | 1.388384 |
| C14 | H27 | 1.081771 |
| C14 | C18 | 1.384886 |
| C15 | H29 | 1.081898 |
| C15 | C21 | 1.387325 |
| C16 | H30 | 1.081970 |
| C16 | C22 | 1.384041 |
| C17 | C21 | 1.384307 |
| C17 | H31 | 1.081882 |
| C18 | H32 | 1.081899 |
| C18 | C22 | 1.387612 |
| C19 | H34 | 1.090155 |
| C19 | H35 | 1.090565 |
| C19 | H33 | 1.091345 |
| C20 | H38 | 1.090623 |
| C20 | H37 | 1.091314 |
| C20 | H36 | 1.090206 |
Solvation input
| CPCM Dielectric | -0.02294214Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6031.66950012 | Eh |
| Nuclear Repulsion | 2573.76037675 | Eh |
| Electronic Energy | -8605.42987686 | Eh |
| One Electron Energy | -13489.50381912 | Eh |
| Two Electron Energy | 4884.07394225 | Eh |
| Potential Energy | -12052.20916400 | Eh |
| Kinetic Energy | 6020.53966388 | Eh |
| Virial Ratio | 2.00184864 | |
| Dispersion correction | -0.021076381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.63242 | -2.78599 | -0.15357 |
| y | 59.86952 | -58.79484 | 1.07468 |
| z | -0.87396 | 1.97840 | 1.10444 |
| μ [Debye] | 3.93635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66950012 | Eh |
| Final Single Point Energy | -6031.6905765 | |
| CPCM Dielectric | -0.02294214 | Eh |
| Nuclear Repulsion | 2573.76037675 | Eh |
| Dispersion correction | -0.021076381 | Eh |
Report data
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