GENERAL INFO
| Title: | Bromopropylate_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352148 |
| 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 | 1.887460 |
| Br2 | C22 | 1.886576 |
| O3 | C10 | 1.452733 |
| O3 | C9 | 1.312155 |
| O4 | C6 | 1.399186 |
| O4 | H28 | 0.965080 |
| O5 | C9 | 1.204953 |
| C6 | C9 | 1.544701 |
| C6 | C7 | 1.522723 |
| C6 | C8 | 1.526587 |
| C7 | C11 | 1.389236 |
| C7 | C13 | 1.392117 |
| C8 | C14 | 1.389097 |
| C8 | C12 | 1.393530 |
| C10 | C19 | 1.514221 |
| C10 | C20 | 1.511940 |
| C10 | H23 | 1.092128 |
| C11 | H24 | 1.080766 |
| C11 | C15 | 1.388960 |
| C12 | H25 | 1.082789 |
| C12 | C16 | 1.383909 |
| C13 | C17 | 1.384892 |
| C13 | H26 | 1.081805 |
| C14 | H27 | 1.082383 |
| C14 | C18 | 1.389076 |
| C15 | C21 | 1.384184 |
| C15 | H29 | 1.081842 |
| C16 | H30 | 1.081814 |
| C16 | C22 | 1.387962 |
| C17 | H31 | 1.081802 |
| C17 | C21 | 1.387143 |
| C18 | H32 | 1.081780 |
| C18 | C22 | 1.383765 |
| C19 | H34 | 1.090551 |
| C19 | H35 | 1.090120 |
| C19 | H33 | 1.091201 |
| C20 | H37 | 1.090625 |
| C20 | H36 | 1.090122 |
| C20 | H38 | 1.091273 |
Solvation input
| CPCM Dielectric | -0.02502383Eh |
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 | -6031.66775855 | Eh |
| Nuclear Repulsion | 2544.56678035 | Eh |
| Electronic Energy | -8576.23453890 | Eh |
| One Electron Energy | -13431.63182119 | Eh |
| Two Electron Energy | 4855.39728229 | Eh |
| Potential Energy | -12052.20928655 | Eh |
| Kinetic Energy | 6020.54152800 | Eh |
| Virial Ratio | 2.00184804 | |
| Dispersion correction | -0.020286456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.28557 | -4.08423 | -0.79866 |
| y | 73.66039 | -71.63789 | 2.02250 |
| z | 12.14616 | -12.28500 | -0.13884 |
| μ [Debye] | 5.53835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66775855 | Eh |
| Final Single Point Energy | -6031.688045 | |
| CPCM Dielectric | -0.02502383 | Eh |
| Nuclear Repulsion | 2544.56678035 | Eh |
| Dispersion correction | -0.020286456 | Eh |
Report data
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