GENERAL INFO

Title: /2-Butanol 2-But_DC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479335
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H11O
Calculation type: Geometry optimization Minimum
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 H4 1.102412
C1 C2 1.626502
C1 H3 1.085264
C1 H5 1.085050
C2 H9 1.082235
C2 C6 1.411866
C2 H10 1.084028
C6 C7 1.472795
C6 H8 1.088534
C7 H12 1.100077
C7 H13 1.089640
C7 H11 1.088988
O14 H16 0.961394
O14 H15 0.961280

Total SCF energy

Value Units
Total Energy -234.15671154 Eh
Nuclear Repulsion 186.96516034 Eh
Electronic Energy -421.12187188 Eh
One Electron Energy -677.40737066 Eh
Two Electron Energy 256.28549879 Eh
Potential Energy -467.19265696 Eh
Kinetic Energy 233.03594542 Eh
Virial Ratio 2.00480941

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.49942 -1.33869 0.16073
y 0.78988 -0.82915 -0.03927
z -0.92043 0.87052 -0.04992
μ [Debye] 0.43928

Quadrupole moment

NUC ELEC TOTAL
xx 361.23232 -371.83264 -10.60031
yy 152.26578 -169.52410 -17.25832
zz 81.68607 -100.28535 -18.59928
xy 68.92683 -65.61703 3.30980
xz 74.10354 -71.73951 2.36403
yz 8.84398 -8.35851 0.48547
1/3 trace -15.48597
Anisotropy 10.266094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.15671154 Eh
Dispersion correction -0.01777747 Eh
Final Single Point Energy -234.17530203 Eh
Nuclear Repulsion 186.96516034 Eh
Zero point vibrational energy 0.14413303 Eh
Total enthalpy -234.021056 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01180199 Eh
Rotational entropy 0.01272641 Eh
Translational entropy 0.01846628 Eh
Final entropy 0.04299467 Eh
Final Gibbs free energy -234.0631691 Eh

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