GENERAL INFO
| Title: | Bromopropylate_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352143 |
| 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 | 1.886481 |
| Br2 | C22 | 1.886795 |
| O3 | C9 | 1.314700 |
| O3 | C10 | 1.450843 |
| O4 | H28 | 0.965517 |
| O4 | C6 | 1.400108 |
| O5 | C9 | 1.201701 |
| C6 | C8 | 1.529895 |
| C6 | C9 | 1.537778 |
| C6 | C7 | 1.523744 |
| C7 | C11 | 1.390229 |
| C7 | C13 | 1.393307 |
| C8 | C14 | 1.393832 |
| C8 | C12 | 1.389253 |
| C10 | C19 | 1.514533 |
| C10 | H23 | 1.092132 |
| C10 | C20 | 1.511753 |
| C11 | H24 | 1.082110 |
| C11 | C15 | 1.388056 |
| C12 | C16 | 1.388545 |
| C12 | H25 | 1.081187 |
| C13 | H26 | 1.083391 |
| C13 | C17 | 1.384910 |
| C14 | C18 | 1.384670 |
| C14 | H27 | 1.081832 |
| C15 | C21 | 1.384563 |
| C15 | H29 | 1.081906 |
| C16 | H30 | 1.081918 |
| C16 | C22 | 1.384185 |
| C17 | H31 | 1.081877 |
| C17 | C21 | 1.387386 |
| C18 | H32 | 1.081779 |
| C18 | C22 | 1.387470 |
| C19 | H34 | 1.090388 |
| C19 | H33 | 1.090566 |
| C19 | H35 | 1.091370 |
| C20 | H36 | 1.090880 |
| C20 | H38 | 1.089938 |
| C20 | H37 | 1.091508 |
Solvation input
| CPCM Dielectric | -0.02930711Eh |
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 | -6031.66704536 | Eh |
| Nuclear Repulsion | 2580.46983946 | Eh |
| Electronic Energy | -8612.13688482 | Eh |
| One Electron Energy | -13502.84331597 | Eh |
| Two Electron Energy | 4890.70643115 | Eh |
| Potential Energy | -12052.20935392 | Eh |
| Kinetic Energy | 6020.54230856 | Eh |
| Virial Ratio | 2.00184780 | |
| Dispersion correction | -0.021434535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.32400 | 1.60167 | 0.27767 |
| y | 55.95395 | -56.20562 | -0.25167 |
| z | -1.82027 | 2.80083 | 0.98057 |
| μ [Debye] | 2.66822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6031.66704536 | Eh |
| Final Single Point Energy | -6031.68847989 | |
| CPCM Dielectric | -0.02930711 | Eh |
| Nuclear Repulsion | 2580.46983946 | Eh |
| Dispersion correction | -0.021434535 | Eh |
Report data
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