GENERAL INFO

Title: /1-Butanol 1-But_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479350
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 1.519310
C1 H5 1.088955
C1 H4 1.089918
C1 H3 1.091214
C2 H11 1.087381
C2 C6 1.561755
C2 H10 1.158387
C6 H9 1.081902
C6 H7 1.082657
C6 C8 1.434985
C8 H13 1.082219
C8 H12 1.082408
O14 H16 0.961094
O14 H15 0.960751

Total SCF energy

Value Units
Total Energy -234.14019273 Eh
Nuclear Repulsion 194.74331689 Eh
Electronic Energy -428.88350962 Eh
One Electron Energy -692.61683522 Eh
Two Electron Energy 263.73332561 Eh
Potential Energy -467.25834504 Eh
Kinetic Energy 233.11815230 Eh
Virial Ratio 2.00438422

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.90000 2.18099 0.28099
y 1.56231 -1.31446 0.24785
z 0.73256 -0.82527 -0.09271
μ [Debye] 0.98109

Quadrupole moment

NUC ELEC TOTAL
xx 417.20800 -428.27337 -11.06537
yy 222.55314 -236.64262 -14.08949
zz 58.57337 -79.10239 -20.52902
xy -250.44493 243.93702 -6.50791
xz -7.06764 8.18548 1.11783
yz 9.94940 -9.67811 0.27128
1/3 trace -15.22796
Anisotropy 14.181497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.14019273 Eh
Dispersion correction -0.01743818 Eh
Final Single Point Energy -234.16074318 Eh
Nuclear Repulsion 194.74331689 Eh
Zero point vibrational energy 0.14406183 Eh
Total enthalpy -234.00241957 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01036244 Eh
Rotational entropy 0.01266048 Eh
Translational entropy 0.01846628 Eh
Final entropy 0.0414892 Eh
Final Gibbs free energy -234.0387648 Eh

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