GENERAL INFO
| Title: | /1-Hexanol 1-Hex_carbcat4n5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479372 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H13 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.091438 |
| C1 | H3 | 1.089600 |
| C1 | H5 | 1.090065 |
| C1 | C2 | 1.521539 |
| C2 | C6 | 1.628266 |
| C2 | H7 | 1.088659 |
| C2 | H8 | 1.109292 |
| C6 | C10 | 1.413170 |
| C6 | H9 | 1.084004 |
| C6 | H11 | 1.083663 |
| C10 | C13 | 1.473996 |
| C10 | H12 | 1.089455 |
| C13 | H14 | 1.092168 |
| C13 | H16 | 1.104226 |
| C13 | C15 | 1.527676 |
| C15 | H19 | 1.088817 |
| C15 | H17 | 1.091938 |
| C15 | H18 | 1.091406 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -236.36386986 | Eh |
| Nuclear Repulsion | 244.61557925 | Eh |
| Electronic Energy | -480.97944911 | Eh |
| One Electron Energy | -790.49572504 | Eh |
| Two Electron Energy | 309.51627593 | Eh |
| Potential Energy | -471.46455049 | Eh |
| Kinetic Energy | 235.10068063 | Eh |
| Virial Ratio | 2.00537297 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.75096 | -0.98126 | -0.23030 |
| y | 1.89006 | -2.18451 | -0.29445 |
| z | -0.47695 | 0.47246 | -0.00449 |
| μ [Debye] | 0.95022 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 467.95291 | -487.24038 | -19.28747 |
| yy | 185.08218 | -208.07978 | -22.99760 |
| zz | 93.06353 | -117.73929 | -24.67575 |
| xy | -141.21940 | 138.51528 | -2.70412 |
| xz | 107.50166 | -105.99323 | 1.50842 |
| yz | -73.37364 | 72.40233 | -0.97131 |
| 1/3 trace | -22.320273 |
| Anisotropy | 7.375671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -236.36386986 | Eh |
| Dispersion correction | -0.02546376 | Eh |
| Final Single Point Energy | -236.39068436 | Eh |
| Nuclear Repulsion | 244.61557925 | Eh |
| Zero point vibrational energy | 0.17771199 | Eh |
| Total enthalpy | -236.20243575 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.00931283 | Eh |
| Rotational entropy | 0.01292056 | Eh |
| Translational entropy | 0.0186439 | Eh |
| Final entropy | 0.04087728 | Eh |
| Final Gibbs free energy | -236.24401364 | Eh |
Report data
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