GENERAL INFO
| Title: | Bromopropylate_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352160 |
| 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 | 1.887219 |
| Br2 | C22 | 1.886199 |
| O3 | C10 | 1.452620 |
| O3 | C9 | 1.313017 |
| O4 | C6 | 1.398992 |
| O4 | H28 | 0.965429 |
| O5 | C9 | 1.203576 |
| C6 | C9 | 1.543036 |
| C6 | C8 | 1.527715 |
| C6 | C7 | 1.522607 |
| C7 | C11 | 1.391966 |
| C7 | C13 | 1.388718 |
| C8 | C12 | 1.388654 |
| C8 | C14 | 1.394385 |
| C10 | C20 | 1.514801 |
| C10 | H23 | 1.091949 |
| C10 | C19 | 1.511772 |
| C11 | H24 | 1.081719 |
| C11 | C15 | 1.386417 |
| C12 | H25 | 1.081145 |
| C12 | C16 | 1.389887 |
| C13 | H26 | 1.082021 |
| C13 | C17 | 1.387125 |
| C14 | H27 | 1.082253 |
| C14 | C18 | 1.383674 |
| C15 | C21 | 1.386529 |
| C15 | H29 | 1.081977 |
| C16 | C22 | 1.383188 |
| C16 | H30 | 1.081922 |
| C17 | C21 | 1.385294 |
| C17 | H31 | 1.081822 |
| C18 | H32 | 1.081971 |
| C18 | C22 | 1.387910 |
| C19 | H33 | 1.090647 |
| C19 | H34 | 1.091233 |
| C19 | H35 | 1.089960 |
| C20 | H37 | 1.091161 |
| C20 | H36 | 1.090246 |
| C20 | H38 | 1.090267 |
Solvation input
| CPCM Dielectric | -0.02294946Eh |
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 | -6031.66882870 | Eh |
| Nuclear Repulsion | 2577.82874789 | Eh |
| Electronic Energy | -8609.49757659 | Eh |
| One Electron Energy | -13497.73394834 | Eh |
| Two Electron Energy | 4888.23637175 | Eh |
| Potential Energy | -12052.21925787 | Eh |
| Kinetic Energy | 6020.55042917 | Eh |
| Virial Ratio | 2.00184674 | |
| Dispersion correction | -0.021166334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.84440 | -7.08046 | -0.23605 |
| y | 60.24302 | -59.34941 | 0.89361 |
| z | -0.84388 | 1.84709 | 1.00321 |
| μ [Debye] | 3.46719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.6688287 | Eh |
| Final Single Point Energy | -6031.68999503 | |
| CPCM Dielectric | -0.02294946 | Eh |
| Nuclear Repulsion | 2577.82874789 | Eh |
| Dispersion correction | -0.021166334 | Eh |
Report data
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