GENERAL INFO
| Title: | Bromopropylate_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352145 |
| 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 | 1.887201 |
| Br2 | C22 | 1.886491 |
| O3 | C10 | 1.452788 |
| O3 | C9 | 1.311777 |
| O4 | C6 | 1.396890 |
| O4 | H28 | 0.964668 |
| O5 | C9 | 1.204224 |
| C6 | C9 | 1.543326 |
| C6 | C8 | 1.530325 |
| C6 | C7 | 1.524483 |
| C7 | C11 | 1.390642 |
| C7 | C13 | 1.390979 |
| C8 | C12 | 1.389873 |
| C8 | C14 | 1.393871 |
| C10 | C20 | 1.514124 |
| C10 | H23 | 1.091914 |
| C10 | C19 | 1.511795 |
| C11 | C15 | 1.385614 |
| C11 | H24 | 1.081875 |
| C12 | H25 | 1.080957 |
| C12 | C16 | 1.389180 |
| C13 | C17 | 1.387935 |
| C13 | H26 | 1.080981 |
| C14 | H27 | 1.081717 |
| C14 | C18 | 1.384529 |
| C15 | H29 | 1.081818 |
| C15 | C21 | 1.386311 |
| C16 | C22 | 1.383473 |
| C16 | H30 | 1.081686 |
| C17 | H31 | 1.081906 |
| C17 | C21 | 1.385160 |
| C18 | H32 | 1.081997 |
| C18 | C22 | 1.387454 |
| C19 | H34 | 1.090111 |
| C19 | H35 | 1.090686 |
| C19 | H33 | 1.091078 |
| C20 | H36 | 1.090138 |
| C20 | H38 | 1.090416 |
| C20 | H37 | 1.091147 |
Solvation input
| CPCM Dielectric | -0.02254739Eh |
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 | -6031.66842222 | Eh |
| Nuclear Repulsion | 2578.65600376 | Eh |
| Electronic Energy | -8610.32442598 | Eh |
| One Electron Energy | -13499.38614120 | Eh |
| Two Electron Energy | 4889.06171521 | Eh |
| Potential Energy | -12052.21676804 | Eh |
| Kinetic Energy | 6020.54834581 | Eh |
| Virial Ratio | 2.00184702 | |
| Dispersion correction | -0.021005031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.32201 | -6.51305 | -0.19104 |
| y | 62.10260 | -61.03211 | 1.07050 |
| z | -7.68863 | 8.60622 | 0.91759 |
| μ [Debye] | 3.61653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66842222 | Eh |
| Final Single Point Energy | -6031.68942726 | |
| CPCM Dielectric | -0.02254739 | Eh |
| Nuclear Repulsion | 2578.65600376 | Eh |
| Dispersion correction | -0.021005031 | Eh |
Report data
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