GENERAL INFO

Title: /1-Butanol 1-But_DC3n4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479348
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 H3 1.085051
C1 H13 1.085307
C1 C2 1.626481
C1 H4 1.102371
C2 H5 1.084033
C2 H7 1.082241
C2 C6 1.411904
C6 H8 1.088554
C6 C9 1.472673
C9 H12 1.100102
C9 H11 1.089682
C9 H10 1.088958
O14 H15 0.961279
O14 H16 0.961394

Total SCF energy

Value Units
Total Energy -234.14946412 Eh
Nuclear Repulsion 187.35600673 Eh
Electronic Energy -421.50547086 Eh
One Electron Energy -678.14637495 Eh
Two Electron Energy 256.64090409 Eh
Potential Energy -467.18721599 Eh
Kinetic Energy 233.03775187 Eh
Virial Ratio 2.00477052

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.00289 -0.84162 0.16127
y 1.06980 -1.05106 0.01874
z 1.25426 -1.19440 0.05986
μ [Debye] 0.43984

Quadrupole moment

NUC ELEC TOTAL
xx 177.93783 -195.16796 -17.23014
yy 93.63676 -112.23054 -18.59378
zz 323.84059 -334.46474 -10.62415
xy -52.52002 51.57123 -0.94879
xz 120.58992 -116.67370 3.91622
yz -22.98461 22.14676 -0.83785
1/3 trace -15.48269
Anisotropy 10.262735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.14946412 Eh
Dispersion correction -0.01777483 Eh
Final Single Point Energy -234.17530156 Eh
Nuclear Repulsion 187.35600673 Eh
Zero point vibrational energy 0.14412974 Eh
Total enthalpy -234.0138934 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01180924 Eh
Rotational entropy 0.01272748 Eh
Translational entropy 0.01846628 Eh
Final entropy 0.043003 Eh
Final Gibbs free energy -234.05568681 Eh

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