GENERAL INFO

Title: CLOFIBRIC_ACID
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286070
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H12ClO3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 C6 1.387496
C1 C2 1.384651
C1 H7 1.081001
C2 C3 1.383143
C2 H8 1.081760
C3 O12 1.400706
C3 C4 1.383141
C4 C5 1.384652
C4 H9 1.081760
C5 C6 1.387495
C5 H10 1.081000
C6 Cl11 1.720326
O12 C13 1.427185
C13 C22 1.528508
C13 C18 1.528503
C13 C14 1.509228
C14 O16 1.273469
C14 O15 1.264493
O15 H26 0.993464
O16 H17 0.970375
C18 H19 1.089536
C18 H20 1.088507
C18 H21 1.088391
C22 H24 1.089536
C22 H23 1.088507
C22 H25 1.088391

Total SCF energy

Value Units
Total Energy -1073.98191050 Eh
Nuclear Repulsion 990.05167511 Eh
Electronic Energy -2064.03358561 Eh
One Electron Energy -3419.63215372 Eh
Two Electron Energy 1355.59856811 Eh
Potential Energy -2144.25529545 Eh
Kinetic Energy 1070.27338495 Eh
Virial Ratio 2.00346503
Dispersion correction -0.012120350 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.93760 14.08859 -4.84901
y 0.00291 -0.00292 -0.00000
z 5.31122 -5.34026 -0.02904
μ [Debye] 12.32542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.9819105 Eh
Final Single Point Energy -1073.99590991
Nuclear Repulsion 990.05167511 Eh
Zero point vibrational energy 0.20867622 Eh
Dispersion correction -0.012120350 Eh
Total enthalpy -1073.77284402 Eh
Final Gibbs free energy -1073.82663169 Eh

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