GENERAL INFO
| Title: | Bromopropylate_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352153 |
| 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 | 1.886851 |
| Br2 | C22 | 1.887677 |
| O3 | C10 | 1.452671 |
| O3 | C9 | 1.315679 |
| O4 | C6 | 1.399373 |
| O4 | H28 | 0.965696 |
| O5 | C9 | 1.202897 |
| C6 | C9 | 1.547030 |
| C6 | C8 | 1.522091 |
| C6 | C7 | 1.527903 |
| C7 | C13 | 1.392161 |
| C7 | C11 | 1.390001 |
| C8 | C12 | 1.389308 |
| C8 | C14 | 1.392015 |
| C10 | H23 | 1.092249 |
| C10 | C19 | 1.511911 |
| C10 | C20 | 1.514417 |
| C11 | C15 | 1.388049 |
| C11 | H24 | 1.083145 |
| C12 | H25 | 1.080352 |
| C12 | C16 | 1.389373 |
| C13 | C17 | 1.385341 |
| C13 | H26 | 1.082009 |
| C14 | H27 | 1.081791 |
| C14 | C18 | 1.384228 |
| C15 | C21 | 1.384912 |
| C15 | H29 | 1.081806 |
| C16 | H30 | 1.081957 |
| C16 | C22 | 1.383793 |
| C17 | C21 | 1.387018 |
| C17 | H31 | 1.081981 |
| C18 | H32 | 1.081783 |
| C18 | C22 | 1.386925 |
| C19 | H34 | 1.091294 |
| C19 | H35 | 1.090103 |
| C19 | H33 | 1.090563 |
| C20 | H36 | 1.090584 |
| C20 | H37 | 1.089967 |
| C20 | H38 | 1.091267 |
Solvation input
| CPCM Dielectric | -0.02402402Eh |
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 | -6031.66777970 | Eh |
| Nuclear Repulsion | 2551.12608253 | Eh |
| Electronic Energy | -8582.79386223 | Eh |
| One Electron Energy | -13444.77881486 | Eh |
| Two Electron Energy | 4861.98495263 | Eh |
| Potential Energy | -12052.20115505 | Eh |
| Kinetic Energy | 6020.53337535 | Eh |
| Virial Ratio | 2.00184940 | |
| Dispersion correction | -0.020143629 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.18997 | -5.75227 | 1.43770 |
| y | 77.23051 | -75.38737 | 1.84314 |
| z | -1.07666 | 0.80746 | -0.26920 |
| μ [Debye] | 5.98085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.6677797 | Eh |
| Final Single Point Energy | -6031.68792333 | |
| CPCM Dielectric | -0.02402402 | Eh |
| Nuclear Repulsion | 2551.12608253 | Eh |
| Dispersion correction | -0.020143629 | Eh |
Report data
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