GENERAL INFO
| Title: | Bromopropylate_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352156 |
| 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 | 1.886801 |
| Br2 | C22 | 1.887441 |
| O3 | C9 | 1.314518 |
| O3 | C10 | 1.452305 |
| O4 | H28 | 0.964715 |
| O4 | C6 | 1.399826 |
| O5 | C9 | 1.203322 |
| C6 | C9 | 1.544574 |
| C6 | C8 | 1.522095 |
| C6 | C7 | 1.528602 |
| C7 | C11 | 1.392363 |
| C7 | C13 | 1.389888 |
| C8 | C14 | 1.390168 |
| C8 | C12 | 1.390971 |
| C10 | H23 | 1.091842 |
| C10 | C20 | 1.511931 |
| C10 | C19 | 1.514484 |
| C11 | C15 | 1.384930 |
| C11 | H24 | 1.081957 |
| C12 | H25 | 1.082029 |
| C12 | C16 | 1.385474 |
| C13 | C17 | 1.388245 |
| C13 | H26 | 1.082478 |
| C14 | H27 | 1.080558 |
| C14 | C18 | 1.388070 |
| C15 | C21 | 1.387205 |
| C15 | H29 | 1.081843 |
| C16 | H30 | 1.081783 |
| C16 | C22 | 1.386268 |
| C17 | C21 | 1.384323 |
| C17 | H31 | 1.081769 |
| C18 | C22 | 1.384347 |
| C18 | H32 | 1.081746 |
| C19 | H34 | 1.090960 |
| C19 | H35 | 1.090525 |
| C19 | H33 | 1.089831 |
| C20 | H37 | 1.089801 |
| C20 | H36 | 1.091237 |
| C20 | H38 | 1.090580 |
Solvation input
| CPCM Dielectric | -0.02410238Eh |
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 | -6031.66810371 | Eh |
| Nuclear Repulsion | 2555.69020300 | Eh |
| Electronic Energy | -8587.35830671 | Eh |
| One Electron Energy | -13453.83837613 | Eh |
| Two Electron Energy | 4866.48006942 | Eh |
| Potential Energy | -12052.21539597 | Eh |
| Kinetic Energy | 6020.54729226 | Eh |
| Virial Ratio | 2.00184714 | |
| Dispersion correction | -0.020597723 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.04520 | -6.64076 | 1.40443 |
| y | 73.94615 | -72.07107 | 1.87508 |
| z | 8.76472 | -8.77924 | -0.01453 |
| μ [Debye] | 5.95485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66810371 | Eh |
| Final Single Point Energy | -6031.68870143 | |
| CPCM Dielectric | -0.02410238 | Eh |
| Nuclear Repulsion | 2555.690203 | Eh |
| Dispersion correction | -0.020597723 | Eh |
Report data
This HTML file
