GENERAL INFO
| Title: | Bromopropylate_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352158 |
| 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 | 1.886432 |
| Br2 | C22 | 1.887795 |
| O3 | C10 | 1.453604 |
| O3 | C9 | 1.312045 |
| O4 | C6 | 1.399530 |
| O4 | H28 | 0.967029 |
| O5 | C9 | 1.205177 |
| C6 | C9 | 1.544952 |
| C6 | C7 | 1.527941 |
| C6 | C8 | 1.521533 |
| C7 | C13 | 1.390557 |
| C7 | C11 | 1.391358 |
| C8 | C14 | 1.392944 |
| C8 | C12 | 1.388359 |
| C10 | C19 | 1.512261 |
| C10 | H23 | 1.091511 |
| C10 | C20 | 1.513666 |
| C11 | C15 | 1.385542 |
| C11 | H24 | 1.081470 |
| C12 | H25 | 1.081461 |
| C12 | C16 | 1.387503 |
| C13 | H26 | 1.082099 |
| C13 | C17 | 1.387714 |
| C14 | H27 | 1.081864 |
| C14 | C18 | 1.385824 |
| C15 | H29 | 1.081806 |
| C15 | C21 | 1.386184 |
| C16 | H30 | 1.081859 |
| C16 | C22 | 1.384700 |
| C17 | H31 | 1.081914 |
| C17 | C21 | 1.385153 |
| C18 | C22 | 1.387012 |
| C18 | H32 | 1.082177 |
| C19 | H35 | 1.090577 |
| C19 | H34 | 1.090083 |
| C19 | H33 | 1.091120 |
| C20 | H37 | 1.090801 |
| C20 | H36 | 1.090628 |
| C20 | H38 | 1.091077 |
Solvation input
| CPCM Dielectric | -0.02278657Eh |
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 | -6031.66830875 | Eh |
| Nuclear Repulsion | 2575.82896406 | Eh |
| Electronic Energy | -8607.49727281 | Eh |
| One Electron Energy | -13493.74694795 | Eh |
| Two Electron Energy | 4886.24967514 | Eh |
| Potential Energy | -12052.21312481 | Eh |
| Kinetic Energy | 6020.54481607 | Eh |
| Virial Ratio | 2.00184759 | |
| Dispersion correction | -0.021063447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.87948 | 2.91195 | 0.03247 |
| y | 60.11426 | -59.19504 | 0.91922 |
| z | 3.02981 | -2.01927 | 1.01054 |
| μ [Debye] | 3.47326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66830875 | Eh |
| Final Single Point Energy | -6031.68937219 | |
| CPCM Dielectric | -0.02278657 | Eh |
| Nuclear Repulsion | 2575.82896406 | Eh |
| Dispersion correction | -0.021063447 | Eh |
Report data
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