GENERAL INFO
| Title: | Bromopropylate_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352154 |
| 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 | 1.886530 |
| Br2 | C22 | 1.886811 |
| O3 | C10 | 1.454227 |
| O3 | C9 | 1.309515 |
| O4 | H28 | 0.967710 |
| O4 | C6 | 1.398024 |
| O5 | C9 | 1.206205 |
| C6 | C9 | 1.540921 |
| C6 | C8 | 1.531352 |
| C6 | C7 | 1.520057 |
| C7 | C13 | 1.392739 |
| C7 | C11 | 1.388819 |
| C8 | C14 | 1.388498 |
| C8 | C12 | 1.393967 |
| C10 | H23 | 1.091028 |
| C10 | C20 | 1.510916 |
| C10 | C19 | 1.513779 |
| C11 | H24 | 1.081857 |
| C11 | C15 | 1.388119 |
| C12 | H25 | 1.081792 |
| C12 | C16 | 1.384714 |
| C13 | H26 | 1.083285 |
| C13 | C17 | 1.384834 |
| C14 | H27 | 1.081169 |
| C14 | C18 | 1.388713 |
| C15 | C21 | 1.384386 |
| C15 | H29 | 1.081868 |
| C16 | C22 | 1.387446 |
| C16 | H30 | 1.081771 |
| C17 | H31 | 1.081820 |
| C17 | C21 | 1.387377 |
| C18 | C22 | 1.384237 |
| C18 | H32 | 1.081941 |
| C19 | H33 | 1.091141 |
| C19 | H34 | 1.090588 |
| C19 | H35 | 1.090619 |
| C20 | H36 | 1.090404 |
| C20 | H37 | 1.091127 |
| C20 | H38 | 1.090083 |
Solvation input
| CPCM Dielectric | -0.02303673Eh |
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 | -6031.66926150 | Eh |
| Nuclear Repulsion | 2579.17887988 | Eh |
| Electronic Energy | -8610.84814138 | Eh |
| One Electron Energy | -13500.34657036 | Eh |
| Two Electron Energy | 4889.49842898 | Eh |
| Potential Energy | -12052.21513745 | Eh |
| Kinetic Energy | 6020.54587595 | Eh |
| Virial Ratio | 2.00184757 | |
| Dispersion correction | -0.021283285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.77906 | 0.65684 | -0.12223 |
| y | 58.09646 | -57.02343 | 1.07303 |
| z | -1.48385 | 2.58562 | 1.10177 |
| μ [Debye] | 3.92149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.6692615 | Eh |
| Final Single Point Energy | -6031.69054479 | |
| CPCM Dielectric | -0.02303673 | Eh |
| Nuclear Repulsion | 2579.17887988 | Eh |
| Dispersion correction | -0.021283285 | Eh |
Report data
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