GENERAL INFO

Title: SalicyclicAcid_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285165
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 1.326150
O1 H15 0.960920
O2 C10 1.297336
O2 H16 0.963716
O3 C10 1.283125
O3 H17 0.968432
C4 C10 1.425476
C4 C5 1.417134
C4 C6 1.416433
C5 C7 1.396469
C6 C8 1.364063
C6 H11 1.084396
C7 C9 1.373499
C7 H12 1.083287
C8 C9 1.401435
C8 H13 1.080179
C9 H14 1.082448

Total SCF energy

Value Units
Total Energy -496.43654037 Eh
Nuclear Repulsion 514.18601034 Eh
Electronic Energy -1010.62255071 Eh
One Electron Energy -1682.09530124 Eh
Two Electron Energy 671.47275053 Eh
Potential Energy -990.54117656 Eh
Kinetic Energy 494.10463619 Eh
Virial Ratio 2.00471945
Dispersion correction -0.004937232 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.88173 -4.26769 -0.38596
y -1.83131 1.42625 -0.40506
z -0.16395 0.01811 -0.14583
μ [Debye] 1.46964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.43654037 Eh
Final Single Point Energy -496.44305922
Nuclear Repulsion 514.18601034 Eh
Zero point vibrational energy 0.13424178 Eh
Dispersion correction -0.004937232 Eh
Total enthalpy -496.29953154 Eh
Final Gibbs free energy -496.3418145 Eh

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