GENERAL INFO
| Title: | Bromopropylate_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352161 |
| 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 | 1.886616 |
| Br2 | C22 | 1.887346 |
| O3 | C10 | 1.454587 |
| O3 | C9 | 1.311186 |
| O4 | C6 | 1.397091 |
| O4 | H28 | 0.965836 |
| O5 | C9 | 1.204855 |
| C6 | C9 | 1.544632 |
| C6 | C7 | 1.531418 |
| C6 | C8 | 1.524788 |
| C7 | C13 | 1.392770 |
| C7 | C11 | 1.391815 |
| C8 | C14 | 1.393606 |
| C8 | C12 | 1.387561 |
| C10 | C19 | 1.513476 |
| C10 | C20 | 1.511280 |
| C10 | H23 | 1.091406 |
| C11 | C15 | 1.386527 |
| C11 | H24 | 1.080853 |
| C12 | H25 | 1.081021 |
| C12 | C16 | 1.388331 |
| C13 | H26 | 1.080961 |
| C13 | C17 | 1.387353 |
| C14 | H27 | 1.081940 |
| C14 | C18 | 1.385289 |
| C15 | H29 | 1.081981 |
| C15 | C21 | 1.385223 |
| C16 | H30 | 1.081757 |
| C16 | C22 | 1.384067 |
| C17 | C21 | 1.385457 |
| C17 | H31 | 1.081948 |
| C18 | C22 | 1.387202 |
| C18 | H32 | 1.081950 |
| C19 | H34 | 1.090445 |
| C19 | H33 | 1.091114 |
| C19 | H35 | 1.090553 |
| C20 | H38 | 1.090184 |
| C20 | H36 | 1.090591 |
| C20 | H37 | 1.091066 |
Solvation input
| CPCM Dielectric | -0.02221710Eh |
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 | -6031.66848714 | Eh |
| Nuclear Repulsion | 2572.84761554 | Eh |
| Electronic Energy | -8604.51610267 | Eh |
| One Electron Energy | -13487.73733478 | Eh |
| Two Electron Energy | 4883.22123211 | Eh |
| Potential Energy | -12052.21454281 | Eh |
| Kinetic Energy | 6020.54605567 | Eh |
| Virial Ratio | 2.00184741 | |
| Dispersion correction | -0.020805174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.01727 | 4.18564 | 0.16837 |
| y | 60.77867 | -59.83673 | 0.94195 |
| z | 2.93517 | -1.84095 | 1.09422 |
| μ [Debye] | 3.69473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66848714 | Eh |
| Final Single Point Energy | -6031.68929231 | |
| CPCM Dielectric | -0.0222171 | Eh |
| Nuclear Repulsion | 2572.84761554 | Eh |
| Dispersion correction | -0.020805174 | Eh |
Report data
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