GENERAL INFO
| Title: | Bromopropylate_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352152 |
| 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 | 1.886291 |
| Br2 | C22 | 1.887618 |
| O3 | C9 | 1.314519 |
| O3 | C10 | 1.452388 |
| O4 | H28 | 0.966260 |
| O4 | C6 | 1.401548 |
| O5 | C9 | 1.203791 |
| C6 | C9 | 1.543162 |
| C6 | C8 | 1.521453 |
| C6 | C7 | 1.527731 |
| C7 | C11 | 1.390923 |
| C7 | C13 | 1.391950 |
| C8 | C14 | 1.393805 |
| C8 | C12 | 1.386780 |
| C10 | H23 | 1.091694 |
| C10 | C20 | 1.511499 |
| C10 | C19 | 1.514204 |
| C11 | C15 | 1.386815 |
| C11 | H24 | 1.081668 |
| C12 | H25 | 1.081455 |
| C12 | C16 | 1.389587 |
| C13 | H26 | 1.082286 |
| C13 | C17 | 1.386489 |
| C14 | H27 | 1.082202 |
| C14 | C18 | 1.384293 |
| C15 | C21 | 1.385913 |
| C15 | H29 | 1.081977 |
| C16 | H30 | 1.081809 |
| C16 | C22 | 1.383523 |
| C17 | C21 | 1.385594 |
| C17 | H31 | 1.081784 |
| C18 | C22 | 1.387672 |
| C18 | H32 | 1.081954 |
| C19 | H34 | 1.091318 |
| C19 | H35 | 1.090625 |
| C19 | H33 | 1.090546 |
| C20 | H37 | 1.090276 |
| C20 | H36 | 1.091450 |
| C20 | H38 | 1.090604 |
Solvation input
| CPCM Dielectric | -0.02459267Eh |
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 | -6031.66808522 | Eh |
| Nuclear Repulsion | 2552.76910374 | Eh |
| Electronic Energy | -8584.43718896 | Eh |
| One Electron Energy | -13447.95003404 | Eh |
| Two Electron Energy | 4863.51284508 | Eh |
| Potential Energy | -12052.21173008 | Eh |
| Kinetic Energy | 6020.54364486 | Eh |
| Virial Ratio | 2.00184775 | |
| Dispersion correction | -0.020552870 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.14966 | -6.81921 | 1.33046 |
| y | 70.55188 | -68.71353 | 1.83835 |
| z | 11.35791 | -11.32531 | 0.03260 |
| μ [Debye] | 5.76866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66808522 | Eh |
| Final Single Point Energy | -6031.68863809 | |
| CPCM Dielectric | -0.02459267 | Eh |
| Nuclear Repulsion | 2552.76910374 | Eh |
| Dispersion correction | -0.020552870 | Eh |
Report data
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