GENERAL INFO
| Title: | /1-Heptanol 1-Hept_carbcat4n6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479385 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C7H15 |
| 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 | 1.089885 |
| C1 | C2 | 1.525399 |
| C1 | H5 | 1.092586 |
| C1 | H3 | 1.091856 |
| C2 | C7 | 1.527002 |
| C2 | H8 | 1.093893 |
| C2 | H6 | 1.092084 |
| C7 | H9 | 1.089239 |
| C7 | H10 | 1.111179 |
| C7 | C11 | 1.624180 |
| C11 | H14 | 1.083646 |
| C11 | H12 | 1.083832 |
| C11 | C13 | 1.412596 |
| C13 | H15 | 1.089143 |
| C13 | C16 | 1.476113 |
| C16 | C18 | 1.527584 |
| C16 | H17 | 1.092143 |
| C16 | H19 | 1.103306 |
| C18 | H22 | 1.088853 |
| C18 | H21 | 1.091480 |
| C18 | H20 | 1.092021 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -275.71326932 | Eh |
| Nuclear Repulsion | 308.58801566 | Eh |
| Electronic Energy | -584.30128498 | Eh |
| One Electron Energy | -969.46630917 | Eh |
| Two Electron Energy | 385.16502418 | Eh |
| Potential Energy | -549.97329317 | Eh |
| Kinetic Energy | 274.26002385 | Eh |
| Virial Ratio | 2.00529879 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.32606 | 3.20761 | 0.88156 |
| y | 1.90437 | -2.13783 | -0.23346 |
| z | -0.27777 | 0.14392 | -0.13385 |
| μ [Debye] | 2.34282 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 627.32946 | -650.20895 | -22.87949 |
| yy | 293.19894 | -320.56681 | -27.36787 |
| zz | 173.60252 | -201.88912 | -28.28661 |
| xy | 195.79979 | -193.10631 | 2.69348 |
| xz | -199.96851 | 197.13370 | -2.83481 |
| yz | -159.39570 | 157.38187 | -2.01383 |
| 1/3 trace | -26.17799 |
| Anisotropy | 9.118814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -275.71326932 | Eh |
| Dispersion correction | -0.03048962 | Eh |
| Final Single Point Energy | -275.74548729 | Eh |
| Nuclear Repulsion | 308.58801566 | Eh |
| Zero point vibrational energy | 0.206497 | Eh |
| Total enthalpy | -275.52746248 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.011704 | Eh |
| Rotational entropy | 0.01350028 | Eh |
| Translational entropy | 0.01885982 | Eh |
| Final entropy | 0.0440641 | Eh |
| Final Gibbs free energy | -275.57028917 | Eh |
Report data
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