GENERAL INFO
| Title: | Bromopropylate_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352146 |
| 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 | 1.887107 |
| Br2 | C22 | 1.886786 |
| O3 | C10 | 1.453284 |
| O3 | C9 | 1.310855 |
| O4 | C6 | 1.400506 |
| O4 | H28 | 0.965233 |
| O5 | C9 | 1.205064 |
| C6 | C7 | 1.524036 |
| C6 | C9 | 1.537207 |
| C6 | C8 | 1.530175 |
| C7 | C13 | 1.393089 |
| C7 | C11 | 1.390032 |
| C8 | C12 | 1.388191 |
| C8 | C14 | 1.393339 |
| C10 | C20 | 1.512290 |
| C10 | H23 | 1.092431 |
| C10 | C19 | 1.514819 |
| C11 | H24 | 1.082087 |
| C11 | C15 | 1.388011 |
| C12 | H25 | 1.081322 |
| C12 | C16 | 1.389306 |
| C13 | H26 | 1.082588 |
| C13 | C17 | 1.385171 |
| C14 | H27 | 1.082063 |
| C14 | C18 | 1.383961 |
| C15 | H29 | 1.081649 |
| C15 | C21 | 1.384364 |
| C16 | H30 | 1.081792 |
| C16 | C22 | 1.384049 |
| C17 | H31 | 1.081723 |
| C17 | C21 | 1.387112 |
| C18 | H32 | 1.081684 |
| C18 | C22 | 1.387842 |
| C19 | H34 | 1.090484 |
| C19 | H35 | 1.089968 |
| C19 | H33 | 1.091075 |
| C20 | H38 | 1.089994 |
| C20 | H37 | 1.090979 |
| C20 | H36 | 1.090391 |
Solvation input
| CPCM Dielectric | -0.02681462Eh |
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 | -6031.66675590 | Eh |
| Nuclear Repulsion | 2548.47806619 | Eh |
| Electronic Energy | -8580.14482209 | Eh |
| One Electron Energy | -13439.46795983 | Eh |
| Two Electron Energy | 4859.32313774 | Eh |
| Potential Energy | -12052.21215970 | Eh |
| Kinetic Energy | 6020.54540380 | Eh |
| Virial Ratio | 2.00184723 | |
| Dispersion correction | -0.020269645 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.33776 | 0.10941 | -0.22836 |
| y | 72.01225 | -71.01679 | 0.99546 |
| z | 3.93594 | -4.72865 | -0.79271 |
| μ [Debye] | 3.28619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.6667559 | Eh |
| Final Single Point Energy | -6031.68702554 | |
| CPCM Dielectric | -0.02681462 | Eh |
| Nuclear Repulsion | 2548.47806619 | Eh |
| Dispersion correction | -0.020269645 | Eh |
Report data
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