GENERAL INFO
| Title: | Bromopropylate_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352159 |
| 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 | 1.887377 |
| Br2 | C22 | 1.886368 |
| O3 | C10 | 1.452946 |
| O3 | C9 | 1.312535 |
| O4 | C6 | 1.398182 |
| O4 | H28 | 0.966479 |
| O5 | C9 | 1.204092 |
| C6 | C9 | 1.544123 |
| C6 | C8 | 1.531103 |
| C6 | C7 | 1.523518 |
| C7 | C11 | 1.393681 |
| C7 | C13 | 1.387248 |
| C8 | C12 | 1.392277 |
| C8 | C14 | 1.392331 |
| C10 | C20 | 1.514401 |
| C10 | H23 | 1.091320 |
| C10 | C19 | 1.512518 |
| C11 | H24 | 1.082383 |
| C11 | C15 | 1.384981 |
| C12 | H25 | 1.080613 |
| C12 | C16 | 1.387534 |
| C13 | C17 | 1.388368 |
| C13 | H26 | 1.081385 |
| C14 | H27 | 1.081108 |
| C14 | C18 | 1.386076 |
| C15 | H29 | 1.082035 |
| C15 | C21 | 1.387704 |
| C16 | H30 | 1.082008 |
| C16 | C22 | 1.384947 |
| C17 | H31 | 1.081822 |
| C17 | C21 | 1.384137 |
| C18 | H32 | 1.081903 |
| C18 | C22 | 1.385446 |
| C19 | H33 | 1.090030 |
| C19 | H34 | 1.090662 |
| C19 | H35 | 1.090919 |
| C20 | H37 | 1.090955 |
| C20 | H36 | 1.090249 |
| C20 | H38 | 1.091404 |
Solvation input
| CPCM Dielectric | -0.02265653Eh |
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 | -6031.66815809 | Eh |
| Nuclear Repulsion | 2576.88141849 | Eh |
| Electronic Energy | -8608.54957658 | Eh |
| One Electron Energy | -13495.78238655 | Eh |
| Two Electron Energy | 4887.23280997 | Eh |
| Potential Energy | -12052.21294712 | Eh |
| Kinetic Energy | 6020.54478903 | Eh |
| Virial Ratio | 2.00184757 | |
| Dispersion correction | -0.021021744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.64421 | -5.81038 | -0.16618 |
| y | 59.48379 | -58.53509 | 0.94870 |
| z | -1.39109 | 2.42589 | 1.03480 |
| μ [Debye] | 3.59327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66815809 | Eh |
| Final Single Point Energy | -6031.68917983 | |
| CPCM Dielectric | -0.02265653 | Eh |
| Nuclear Repulsion | 2576.88141849 | Eh |
| Dispersion correction | -0.021021744 | Eh |
Report data
This HTML file
