GENERAL INFO
| Title: | /1-Heptanol 1-Hept_TS7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479383 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C7H17O |
| 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 | C5 | 1.531073 |
| C1 | H3 | 1.095264 |
| C1 | C2 | 1.529834 |
| C1 | H4 | 1.091489 |
| C2 | H10 | 1.094988 |
| C2 | H11 | 1.091193 |
| C2 | C6 | 1.530432 |
| C5 | H12 | 1.096751 |
| C5 | H14 | 1.092934 |
| C5 | C13 | 1.521703 |
| C6 | C8 | 1.478191 |
| C6 | H9 | 1.096263 |
| C6 | H7 | 1.094235 |
| C8 | H22 | 1.081127 |
| C8 | H21 | 1.083155 |
| C13 | H15 | 1.128695 |
| C13 | H16 | 1.094141 |
| C13 | C17 | 1.518338 |
| C17 | H20 | 1.092071 |
| C17 | H18 | 1.093112 |
| C17 | H19 | 1.090500 |
| O23 | H24 | 0.963520 |
| O23 | H25 | 0.963597 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -352.17543274 | Eh |
| Nuclear Repulsion | 409.21150913 | Eh |
| Electronic Energy | -761.38694187 | Eh |
| One Electron Energy | -1274.65561134 | Eh |
| Two Electron Energy | 513.26866947 | Eh |
| Potential Energy | -702.62061193 | Eh |
| Kinetic Energy | 350.44517919 | Eh |
| Virial Ratio | 2.00493730 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.62039 | 3.53138 | 0.91099 |
| y | 1.32332 | -2.57400 | -1.25068 |
| z | 0.81858 | 0.76977 | 1.58835 |
| μ [Debye] | 5.63623 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 552.68604 | -580.18109 | -27.49505 |
| yy | 319.93453 | -348.91715 | -28.98262 |
| zz | 466.70839 | -491.65742 | -24.94903 |
| xy | -308.97079 | 302.77216 | -6.19863 |
| xz | 32.70975 | -26.07578 | 6.63397 |
| yz | -111.43392 | 106.21023 | -5.22369 |
| 1/3 trace | -27.142233 |
| Anisotropy | 18.483533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -352.17543274 | Eh |
| Dispersion correction | -0.03701544 | Eh |
| Final Single Point Energy | -352.21796955 | Eh |
| Nuclear Repulsion | 409.21150913 | Eh |
| Zero point vibrational energy | 0.23200879 | Eh |
| Total enthalpy | -351.96855903 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01431803 | Eh |
| Rotational entropy | 0.01395371 | Eh |
| Translational entropy | 0.01909617 | Eh |
| Final entropy | 0.04736791 | Eh |
| Final Gibbs free energy | -352.01501989 | Eh |
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