GENERAL INFO
| Title: | /1-Heptanol 1-Hept_carbcat5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479386 |
| 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 | H5 | 1.092010 |
| C1 | H4 | 1.089755 |
| C1 | C2 | 1.525349 |
| C1 | H3 | 1.092047 |
| C2 | H6 | 1.094705 |
| C2 | H8 | 1.093977 |
| C2 | C7 | 1.531946 |
| C7 | C11 | 1.471068 |
| C7 | H9 | 1.092788 |
| C7 | H10 | 1.105150 |
| C11 | H13 | 1.089530 |
| C11 | C12 | 1.414233 |
| C12 | H15 | 1.083773 |
| C12 | C16 | 1.627224 |
| C12 | H14 | 1.084048 |
| C16 | C18 | 1.521454 |
| C16 | H19 | 1.108748 |
| C16 | H17 | 1.088639 |
| C18 | H20 | 1.089651 |
| C18 | H21 | 1.091450 |
| C18 | H22 | 1.090116 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -275.71204052 | Eh |
| Nuclear Repulsion | 302.02823797 | Eh |
| Electronic Energy | -577.74027849 | Eh |
| One Electron Energy | -956.43078077 | Eh |
| Two Electron Energy | 378.69050228 | Eh |
| Potential Energy | -549.97425314 | Eh |
| Kinetic Energy | 274.26221262 | Eh |
| Virial Ratio | 2.00528628 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46171 | 0.07143 | 0.53314 |
| y | -0.52408 | 1.00892 | 0.48484 |
| z | 1.97676 | -2.76236 | -0.78560 |
| μ [Debye] | 2.70969 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 627.59810 | -651.08237 | -23.48427 |
| yy | 282.71996 | -309.76467 | -27.04471 |
| zz | 266.39294 | -294.00787 | -27.61494 |
| xy | 327.23758 | -323.00487 | 4.23272 |
| xz | -247.39140 | 244.85328 | -2.53813 |
| yz | -201.30671 | 199.15017 | -2.15654 |
| 1/3 trace | -26.047973 |
| Anisotropy | 10.102387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -275.71204052 | Eh |
| Dispersion correction | -0.03041787 | Eh |
| Final Single Point Energy | -275.74466941 | Eh |
| Nuclear Repulsion | 302.02823797 | Eh |
| Zero point vibrational energy | 0.20645132 | Eh |
| Total enthalpy | -275.52607963 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01176819 | Eh |
| Rotational entropy | 0.01346148 | Eh |
| Translational entropy | 0.01885982 | Eh |
| Final entropy | 0.04408949 | Eh |
| Final Gibbs free energy | -275.56917954 | Eh |
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