GENERAL INFO
| Title: | Bromopropylate_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352142 |
| 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 | 1.886141 |
| Br2 | C22 | 1.886864 |
| O3 | C10 | 1.453602 |
| O3 | C9 | 1.312736 |
| O4 | C6 | 1.397547 |
| O4 | H28 | 0.965475 |
| O5 | C9 | 1.204001 |
| C6 | C9 | 1.543863 |
| C6 | C7 | 1.530910 |
| C6 | C8 | 1.523189 |
| C7 | C11 | 1.389782 |
| C7 | C13 | 1.393903 |
| C8 | C14 | 1.391187 |
| C8 | C12 | 1.390422 |
| C10 | C19 | 1.514278 |
| C10 | H23 | 1.092215 |
| C10 | C20 | 1.511875 |
| C11 | H24 | 1.081035 |
| C11 | C15 | 1.389365 |
| C12 | H25 | 1.082160 |
| C12 | C16 | 1.385975 |
| C13 | C17 | 1.384288 |
| C13 | H26 | 1.081871 |
| C14 | H27 | 1.080932 |
| C14 | C18 | 1.387530 |
| C15 | H29 | 1.081935 |
| C15 | C21 | 1.383623 |
| C16 | H30 | 1.081837 |
| C16 | C22 | 1.386504 |
| C17 | H31 | 1.081926 |
| C17 | C21 | 1.387278 |
| C18 | C22 | 1.385088 |
| C18 | H32 | 1.081968 |
| C19 | H34 | 1.090433 |
| C19 | H33 | 1.091249 |
| C19 | H35 | 1.089971 |
| C20 | H37 | 1.090036 |
| C20 | H38 | 1.090792 |
| C20 | H36 | 1.091215 |
Solvation input
| CPCM Dielectric | -0.02265807Eh |
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 | -6031.66868645 | Eh |
| Nuclear Repulsion | 2573.80722717 | Eh |
| Electronic Energy | -8605.47591362 | Eh |
| One Electron Energy | -13489.70887365 | Eh |
| Two Electron Energy | 4884.23296003 | Eh |
| Potential Energy | -12052.21163218 | Eh |
| Kinetic Energy | 6020.54294573 | Eh |
| Virial Ratio | 2.00184796 | |
| Dispersion correction | -0.020937171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.70026 | 4.99767 | 0.29741 |
| y | 61.34249 | -60.36489 | 0.97760 |
| z | -3.65140 | 4.60075 | 0.94935 |
| μ [Debye] | 3.54525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66868645 | Eh |
| Final Single Point Energy | -6031.68962362 | |
| CPCM Dielectric | -0.02265807 | Eh |
| Nuclear Repulsion | 2573.80722717 | Eh |
| Dispersion correction | -0.020937171 | Eh |
Report data
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