GENERAL INFO

Title: SalicyclicAcid_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285167
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H7O3
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
O1 C5 1.354662
O1 H15 0.960474
O2 C10 1.287954
O2 H16 0.967918
O3 C10 1.282393
O3 H17 0.983415
C4 C10 1.432412
C4 C5 1.408775
C4 C6 1.407417
C5 C7 1.382340
C6 C8 1.371712
C6 H11 1.081042
C7 C9 1.383093
C7 H12 1.083053
C8 C9 1.394804
C8 H13 1.080407
C9 H14 1.082430

Total SCF energy

Value Units
Total Energy -496.45152196 Eh
Nuclear Repulsion 516.27879101 Eh
Electronic Energy -1012.73031297 Eh
One Electron Energy -1686.10430750 Eh
Two Electron Energy 673.37399452 Eh
Potential Energy -990.56078305 Eh
Kinetic Energy 494.10926109 Eh
Virial Ratio 2.00474037
Dispersion correction -0.004928991 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.82075 -4.16207 -0.34132
y 0.00493 0.54206 0.54699
z 0.00000 0.00000 0.00000
μ [Debye] 1.63882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.45152196 Eh
Final Single Point Energy -496.45802106
Nuclear Repulsion 516.27879101 Eh
Zero point vibrational energy 0.13459416 Eh
Dispersion correction -0.004928991 Eh
Total enthalpy -496.31441969 Eh
Final Gibbs free energy -496.35609777 Eh

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