GENERAL INFO
| Title: | Bromopropylate_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352147 |
| 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 | 1.886684 |
| Br2 | C22 | 1.886304 |
| O3 | C9 | 1.311610 |
| O3 | C10 | 1.452019 |
| O4 | H28 | 0.965214 |
| O4 | C6 | 1.401470 |
| O5 | C9 | 1.205085 |
| C6 | C9 | 1.535817 |
| C6 | C7 | 1.522562 |
| C6 | C8 | 1.529608 |
| C7 | C13 | 1.393427 |
| C7 | C11 | 1.390412 |
| C8 | C12 | 1.388013 |
| C8 | C14 | 1.393125 |
| C10 | C20 | 1.514770 |
| C10 | C19 | 1.512076 |
| C10 | H23 | 1.092093 |
| C11 | H24 | 1.082025 |
| C11 | C15 | 1.387843 |
| C12 | H25 | 1.081429 |
| C12 | C16 | 1.388941 |
| C13 | H26 | 1.082642 |
| C13 | C17 | 1.385270 |
| C14 | H27 | 1.082740 |
| C14 | C18 | 1.384119 |
| C15 | C21 | 1.384424 |
| C15 | H29 | 1.081963 |
| C16 | H30 | 1.082010 |
| C16 | C22 | 1.384280 |
| C17 | C21 | 1.387385 |
| C17 | H31 | 1.081950 |
| C18 | H32 | 1.081807 |
| C18 | C22 | 1.387989 |
| C19 | H33 | 1.089991 |
| C19 | H35 | 1.091496 |
| C19 | H34 | 1.090690 |
| C20 | H37 | 1.090052 |
| C20 | H36 | 1.090629 |
| C20 | H38 | 1.091356 |
Solvation input
| CPCM Dielectric | -0.02666166Eh |
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 | -6031.66646610 | Eh |
| Nuclear Repulsion | 2557.21051930 | Eh |
| Electronic Energy | -8588.87698540 | Eh |
| One Electron Energy | -13456.90167484 | Eh |
| Two Electron Energy | 4868.02468944 | Eh |
| Potential Energy | -12052.21154449 | Eh |
| Kinetic Energy | 6020.54507839 | Eh |
| Virial Ratio | 2.00184724 | |
| Dispersion correction | -0.020587199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.02762 | 5.52916 | -0.49846 |
| y | 69.83910 | -68.95504 | 0.88406 |
| z | 3.84523 | -4.60177 | -0.75654 |
| μ [Debye] | 3.21752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.6664661 | Eh |
| Final Single Point Energy | -6031.6870533 | |
| CPCM Dielectric | -0.02666166 | Eh |
| Nuclear Repulsion | 2557.2105193 | Eh |
| Dispersion correction | -0.020587199 | Eh |
Report data
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