GENERAL INFO
| Title: | Bromopropylate_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352151 |
| 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 | 1.887353 |
| Br2 | C22 | 1.886170 |
| O3 | C9 | 1.312683 |
| O3 | C10 | 1.452510 |
| O4 | C6 | 1.398091 |
| O4 | H28 | 0.964838 |
| O5 | C9 | 1.204058 |
| C6 | C9 | 1.544354 |
| C6 | C8 | 1.529615 |
| C6 | C7 | 1.523645 |
| C7 | C11 | 1.391164 |
| C7 | C13 | 1.390107 |
| C8 | C14 | 1.389638 |
| C8 | C12 | 1.393633 |
| C10 | H23 | 1.092041 |
| C10 | C20 | 1.511709 |
| C10 | C19 | 1.514572 |
| C11 | H24 | 1.081017 |
| C11 | C15 | 1.386961 |
| C12 | H25 | 1.081712 |
| C12 | C16 | 1.384259 |
| C13 | H26 | 1.081936 |
| C13 | C17 | 1.386681 |
| C14 | H27 | 1.080787 |
| C14 | C18 | 1.389323 |
| C15 | C21 | 1.385315 |
| C15 | H29 | 1.081715 |
| C16 | H30 | 1.081826 |
| C16 | C22 | 1.387198 |
| C17 | H31 | 1.081836 |
| C17 | C21 | 1.385817 |
| C18 | C22 | 1.383551 |
| C18 | H32 | 1.081850 |
| C19 | H34 | 1.090722 |
| C19 | H35 | 1.090071 |
| C19 | H33 | 1.091326 |
| C20 | H36 | 1.090483 |
| C20 | H38 | 1.090122 |
| C20 | H37 | 1.091220 |
Solvation input
| CPCM Dielectric | -0.02294393Eh |
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 | -6031.66863411 | Eh |
| Nuclear Repulsion | 2576.49811748 | Eh |
| Electronic Energy | -8608.16675160 | Eh |
| One Electron Energy | -13495.04907927 | Eh |
| Two Electron Energy | 4886.88232767 | Eh |
| Potential Energy | -12052.21901071 | Eh |
| Kinetic Energy | 6020.55037660 | Eh |
| Virial Ratio | 2.00184672 | |
| Dispersion correction | -0.021129465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.80168 | -3.00200 | -0.20032 |
| y | 60.83300 | -59.96833 | 0.86466 |
| z | 3.07898 | -2.00911 | 1.06986 |
| μ [Debye] | 3.53335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66863411 | Eh |
| Final Single Point Energy | -6031.68976358 | |
| CPCM Dielectric | -0.02294393 | Eh |
| Nuclear Repulsion | 2576.49811748 | Eh |
| Dispersion correction | -0.021129465 | Eh |
Report data
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