GENERAL INFO
| Title: | /2-Butanol 2-But_W1clust |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479336 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C4H13O2 |
| 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 | 1.091405 |
| C1 | H5 | 1.089673 |
| C1 | C2 | 1.526079 |
| C1 | H4 | 1.091934 |
| C2 | C6 | 1.512178 |
| C2 | H10 | 1.093375 |
| C2 | H9 | 1.094558 |
| C6 | C7 | 1.509527 |
| C6 | O14 | 1.531184 |
| C6 | H8 | 1.090230 |
| C7 | H13 | 1.092029 |
| C7 | H12 | 1.091751 |
| C7 | H11 | 1.091011 |
| O14 | H16 | 1.030764 |
| O14 | H15 | 0.966647 |
| O17 | H18 | 0.961846 |
| O17 | H19 | 0.962321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -310.67893488 | Eh |
| Nuclear Repulsion | 279.12279749 | Eh |
| Electronic Energy | -589.80173237 | Eh |
| One Electron Energy | -964.55430076 | Eh |
| Two Electron Energy | 374.75256839 | Eh |
| Potential Energy | -619.92937033 | Eh |
| Kinetic Energy | 309.25043545 | Eh |
| Virial Ratio | 2.00461923 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.50353 | 0.08331 | 0.58684 |
| y | 1.73630 | -3.03364 | -1.29733 |
| z | -0.91353 | 1.91686 | 1.00333 |
| μ [Debye] | 4.42749 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 238.27465 | -262.79139 | -24.51674 |
| yy | 209.46052 | -230.12300 | -20.66248 |
| zz | 334.46315 | -346.90056 | -12.43741 |
| xy | -115.03701 | 112.81853 | -2.21848 |
| xz | 7.66092 | -6.05994 | 1.60097 |
| yz | -80.84056 | 77.96868 | -2.87189 |
| 1/3 trace | -19.205543 |
| Anisotropy | 12.704573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -310.67893488 | Eh |
| Dispersion correction | -0.02177276 | Eh |
| Final Single Point Energy | -310.71415664 | Eh |
| Nuclear Repulsion | 279.12279749 | Eh |
| Zero point vibrational energy | 0.17435535 | Eh |
| Total enthalpy | -310.51457191 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01291431 | Eh |
| Rotational entropy | 0.01321189 | Eh |
| Translational entropy | 0.01877068 | Eh |
| Final entropy | 0.04489688 | Eh |
| Final Gibbs free energy | -310.55765963 | Eh |
Report data
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