GENERAL INFO
| Title: | Bromopropylate_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352149 |
| 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 | 1.886817 |
| Br2 | C22 | 1.887256 |
| O3 | C10 | 1.453556 |
| O3 | C9 | 1.313139 |
| O4 | C6 | 1.399181 |
| O4 | H28 | 0.965012 |
| O5 | C9 | 1.204557 |
| C6 | C9 | 1.544469 |
| C6 | C8 | 1.522674 |
| C6 | C7 | 1.526853 |
| C7 | C11 | 1.388776 |
| C7 | C13 | 1.394358 |
| C8 | C14 | 1.389965 |
| C8 | C12 | 1.391860 |
| C10 | C19 | 1.511950 |
| C10 | H23 | 1.092073 |
| C10 | C20 | 1.514472 |
| C11 | H24 | 1.082208 |
| C11 | C15 | 1.389480 |
| C12 | H25 | 1.082245 |
| C12 | C16 | 1.385090 |
| C13 | C17 | 1.383735 |
| C13 | H26 | 1.083123 |
| C14 | H27 | 1.081263 |
| C14 | C18 | 1.388840 |
| C15 | H29 | 1.081902 |
| C15 | C21 | 1.383486 |
| C16 | H30 | 1.082075 |
| C16 | C22 | 1.387185 |
| C17 | H31 | 1.082068 |
| C17 | C21 | 1.388565 |
| C18 | H32 | 1.082197 |
| C18 | C22 | 1.384847 |
| C19 | H33 | 1.090024 |
| C19 | H34 | 1.090653 |
| C19 | H35 | 1.091242 |
| C20 | H37 | 1.090322 |
| C20 | H38 | 1.090129 |
| C20 | H36 | 1.091109 |
Solvation input
| CPCM Dielectric | -0.02494455Eh |
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 | -6031.66791624 | Eh |
| Nuclear Repulsion | 2546.47352425 | Eh |
| Electronic Energy | -8578.14144049 | Eh |
| One Electron Energy | -13435.48389230 | Eh |
| Two Electron Energy | 4857.34245181 | Eh |
| Potential Energy | -12052.19916115 | Eh |
| Kinetic Energy | 6020.53124491 | Eh |
| Virial Ratio | 2.00184978 | |
| Dispersion correction | -0.020304784 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.31121 | -2.30020 | 1.01101 |
| y | 74.76186 | -72.83070 | 1.93117 |
| z | 3.34955 | -3.68025 | -0.33070 |
| μ [Debye] | 5.60402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66791624 | Eh |
| Final Single Point Energy | -6031.68822102 | |
| CPCM Dielectric | -0.02494455 | Eh |
| Nuclear Repulsion | 2546.47352425 | Eh |
| Dispersion correction | -0.020304784 | Eh |
Report data
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