GENERAL INFO

Title: ACE-H_W_1_A_1_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261526
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H15O3
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 C2 1.484182
C1 C7 1.482021
C1 O6 1.248192
C2 H5 1.094622
C2 H4 1.090061
C2 H3 1.087489
O6 H11 1.099159
C7 H9 1.095234
C7 H8 1.091518
C7 H10 1.087102
O12 C13 1.233721
C13 C19 1.494783
C13 C14 1.491098
C14 H15 1.094608
C14 H16 1.091645
C14 H17 1.087265
H18 C19 1.090148
C19 H20 1.094259
C19 H21 1.088154
O22 H23 0.960946
O22 H24 0.960938

Total SCF energy

Value Units
Total Energy -463.46350417 Eh
Nuclear Repulsion 483.69323470 Eh
Electronic Energy -947.15673886 Eh
One Electron Energy -1577.28894699 Eh
Two Electron Energy 630.13220812 Eh
Potential Energy -924.91124801 Eh
Kinetic Energy 461.44774384 Eh
Virial Ratio 2.00436834
Dispersion correction -0.029228166 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.57743 0.90307 0.32564
y -2.08414 1.60948 -0.47466
z 2.55539 -1.86240 0.69299
μ [Debye] 2.28986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.46350417 Eh
Final Single Point Energy -463.49273227
Nuclear Repulsion 483.6932347 Eh
Zero point vibrational energy 0.20512892 Eh
Dispersion correction -0.029228166 Eh
Total enthalpy -463.27089887 Eh
Final Gibbs free energy -463.32913396 Eh

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