GENERAL INFO

Title: /1-Butanol 1-But_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479349
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H11O
Calculation type: Geometry optimization TS
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.527999
C1 H3 1.092081
C1 H4 1.091678
C1 H5 1.089165
C2 C6 1.503419
C2 H11 1.095051
C2 H10 1.092533
C6 C8 1.389852
C6 H7 1.235896
C6 H9 1.088837
C8 H12 1.084369
C8 H13 1.083828
O14 H16 0.961687
O14 H15 0.961689

Total SCF energy

Value Units
Total Energy -234.12827836 Eh
Nuclear Repulsion 181.83762468 Eh
Electronic Energy -415.96590304 Eh
One Electron Energy -667.17912414 Eh
Two Electron Energy 251.21322110 Eh
Potential Energy -467.16092135 Eh
Kinetic Energy 233.03264299 Eh
Virial Ratio 2.00470164

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.31010 3.51392 1.20382
y -0.73303 0.16259 -0.57043
z 1.33829 -1.65640 -0.31811
μ [Debye] 3.48122

Quadrupole moment

NUC ELEC TOTAL
xx 492.95480 -503.16844 -10.21364
yy 93.78871 -111.39554 -17.60683
zz 110.02549 -128.16201 -18.13652
xy 45.17504 -43.04837 2.12667
xz -184.74967 180.42447 -4.32520
yz -23.98941 23.40723 -0.58219
1/3 trace -15.318997
Anisotropy 11.382575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.12827836 Eh
Dispersion correction -0.01696462 Eh
Final Single Point Energy -234.15749865 Eh
Nuclear Repulsion 181.83762468 Eh
Zero point vibrational energy 0.1426468 Eh
Total enthalpy -233.993864 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01000144 Eh
Rotational entropy 0.01271054 Eh
Translational entropy 0.01846628 Eh
Final entropy 0.04117826 Eh
Final Gibbs free energy -234.03262244 Eh

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