GENERAL INFO
| Title: | /1-Heptanol 1-Hept_carbcat3n7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479384 |
| 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 | H3 | 1.108379 |
| C1 | C2 | 1.634751 |
| C1 | H4 | 1.089031 |
| C1 | C5 | 1.526359 |
| C2 | H11 | 1.083748 |
| C2 | C6 | 1.408824 |
| C2 | H10 | 1.083357 |
| C5 | H12 | 1.094696 |
| C5 | C13 | 1.528045 |
| C5 | H14 | 1.092882 |
| C6 | C8 | 1.475605 |
| C6 | H7 | 1.088108 |
| C8 | H22 | 1.099401 |
| C8 | H9 | 1.089514 |
| C8 | H21 | 1.089193 |
| C13 | C17 | 1.526074 |
| C13 | H16 | 1.094366 |
| C13 | H15 | 1.095216 |
| C17 | H19 | 1.090115 |
| C17 | H20 | 1.092142 |
| C17 | H18 | 1.092374 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -275.71238789 | Eh |
| Nuclear Repulsion | 309.19503183 | Eh |
| Electronic Energy | -584.90741972 | Eh |
| One Electron Energy | -970.77445626 | Eh |
| Two Electron Energy | 385.86703654 | Eh |
| Potential Energy | -549.96156606 | Eh |
| Kinetic Energy | 274.24917817 | Eh |
| Virial Ratio | 2.00533533 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.86566 | 2.53208 | 1.66642 |
| y | 0.41036 | -1.04374 | -0.63338 |
| z | -2.15844 | 3.53288 | 1.37445 |
| μ [Debye] | 5.72171 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 680.33825 | -700.91853 | -20.58027 |
| yy | 110.40352 | -138.84537 | -28.44185 |
| zz | 458.51366 | -483.62259 | -25.10893 |
| xy | -179.50606 | 175.61536 | -3.89070 |
| xz | 439.01854 | -432.43797 | 6.58057 |
| yz | -127.44788 | 125.22305 | -2.22483 |
| 1/3 trace | -24.71035 |
| Anisotropy | 15.39106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -275.71238789 | Eh |
| Dispersion correction | -0.03015681 | Eh |
| Final Single Point Energy | -275.74310785 | Eh |
| Nuclear Repulsion | 309.19503183 | Eh |
| Zero point vibrational energy | 0.20648659 | Eh |
| Total enthalpy | -275.52542433 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01183114 | Eh |
| Rotational entropy | 0.01344332 | Eh |
| Translational entropy | 0.01885982 | Eh |
| Final entropy | 0.04413428 | Eh |
| Final Gibbs free energy | -275.56976653 | Eh |
Report data
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