GENERAL INFO
| Title: | Bromopropylate_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352144 |
| 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 | 1.887141 |
| Br2 | C22 | 1.887524 |
| O3 | C9 | 1.314371 |
| O3 | C10 | 1.451495 |
| O4 | H28 | 0.965489 |
| O4 | C6 | 1.399936 |
| O5 | C9 | 1.201611 |
| C6 | C8 | 1.529817 |
| C6 | C9 | 1.539967 |
| C6 | C7 | 1.524535 |
| C7 | C11 | 1.389795 |
| C7 | C13 | 1.393416 |
| C8 | C14 | 1.394045 |
| C8 | C12 | 1.389491 |
| C10 | H23 | 1.092536 |
| C10 | C19 | 1.512428 |
| C10 | C20 | 1.515294 |
| C11 | H24 | 1.081905 |
| C11 | C15 | 1.388304 |
| C12 | C16 | 1.388681 |
| C12 | H25 | 1.081145 |
| C13 | H26 | 1.083600 |
| C13 | C17 | 1.384707 |
| C14 | C18 | 1.384922 |
| C14 | H27 | 1.081650 |
| C15 | C21 | 1.384149 |
| C15 | H29 | 1.081826 |
| C16 | H30 | 1.081893 |
| C16 | C22 | 1.384134 |
| C17 | H31 | 1.081842 |
| C17 | C21 | 1.387401 |
| C18 | H32 | 1.081769 |
| C18 | C22 | 1.387163 |
| C19 | H33 | 1.089779 |
| C19 | H34 | 1.090500 |
| C19 | H35 | 1.091323 |
| C20 | H36 | 1.090539 |
| C20 | H38 | 1.091164 |
| C20 | H37 | 1.089700 |
Solvation input
| CPCM Dielectric | -0.02903223Eh |
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 | -6031.66695468 | Eh |
| Nuclear Repulsion | 2577.20461971 | Eh |
| Electronic Energy | -8608.87157439 | Eh |
| One Electron Energy | -13496.29261009 | Eh |
| Two Electron Energy | 4887.42103571 | Eh |
| Potential Energy | -12052.20557872 | Eh |
| Kinetic Energy | 6020.53862404 | Eh |
| Virial Ratio | 2.00184839 | |
| Dispersion correction | -0.021310510 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.25614 | -2.93056 | 0.32558 |
| y | 57.09906 | -57.35854 | -0.25948 |
| z | -2.59573 | 3.53854 | 0.94281 |
| μ [Debye] | 2.61968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66695468 | Eh |
| Final Single Point Energy | -6031.68826519 | |
| CPCM Dielectric | -0.02903223 | Eh |
| Nuclear Repulsion | 2577.20461971 | Eh |
| Dispersion correction | -0.021310510 | Eh |
Report data
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