GENERAL INFO
| Title: | /1-Hexanol 1-Hex_TS4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479368 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C6H15O |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.523625 |
| C1 | H3 | 1.094811 |
| C1 | H4 | 1.093092 |
| C1 | C5 | 1.526751 |
| C2 | H12 | 1.148794 |
| C2 | H13 | 1.087985 |
| C2 | C6 | 1.571762 |
| C5 | C15 | 1.525668 |
| C5 | H16 | 1.094390 |
| C5 | H14 | 1.096043 |
| C6 | H9 | 1.081855 |
| C6 | C8 | 1.428227 |
| C6 | H7 | 1.082661 |
| C8 | H10 | 1.082087 |
| C8 | H11 | 1.082082 |
| C15 | H18 | 1.092167 |
| C15 | H19 | 1.090001 |
| C15 | H17 | 1.092403 |
| O20 | H21 | 0.960696 |
| O20 | H22 | 0.961027 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.84193249 | Eh |
| Nuclear Repulsion | 312.37194963 | Eh |
| Electronic Energy | -625.21388212 | Eh |
| One Electron Energy | -1030.03924618 | Eh |
| Two Electron Energy | 404.82536407 | Eh |
| Potential Energy | -624.14869706 | Eh |
| Kinetic Energy | 311.30676457 | Eh |
| Virial Ratio | 2.00493137 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.35523 | 5.10297 | 1.74775 |
| y | 2.52729 | -3.39699 | -0.86970 |
| z | 0.65850 | -0.88427 | -0.22577 |
| μ [Debye] | 4.99512 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 953.54507 | -969.07899 | -15.53392 |
| yy | 501.72714 | -523.87372 | -22.14659 |
| zz | 119.96383 | -148.38065 | -28.41682 |
| xy | -612.60669 | 602.47544 | -10.13125 |
| xz | 16.67407 | -13.71756 | 2.95651 |
| yz | -4.63168 | 3.58823 | -1.04345 |
| 1/3 trace | -22.032443 |
| Anisotropy | 21.492372 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.84193249 | Eh |
| Dispersion correction | -0.02731504 | Eh |
| Final Single Point Energy | -312.86920876 | Eh |
| Nuclear Repulsion | 312.37194963 | Eh |
| Zero point vibrational energy | 0.20148938 | Eh |
| Total enthalpy | -312.65560849 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01534441 | Eh |
| Rotational entropy | 0.01375467 | Eh |
| Translational entropy | 0.01891565 | Eh |
| Final entropy | 0.04801473 | Eh |
| Final Gibbs free energy | -312.70361442 | Eh |
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