GENERAL INFO

Title: /bare_ions SalicylicAcid_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200837
Program: Orca 5.0.1 - RELEASE
Author: 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 1.327915
O1 H15 0.960894
O2 C10 1.299995
O2 H16 0.963391
O3 C10 1.292001
O3 H17 0.964175
C4 C5 1.419142
C4 C6 1.418666
C4 C10 1.417428
C5 C7 1.393963
C6 C8 1.364007
C6 H11 1.080340
C7 C9 1.375378
C7 H12 1.083272
C8 C9 1.400897
C8 H13 1.080241
C9 H14 1.082659

Total SCF energy

Value Units
Total Energy -496.43304005 Eh
Nuclear Repulsion 517.98555200 Eh
Electronic Energy -1014.41859205 Eh
One Electron Energy -1689.92277948 Eh
Two Electron Energy 675.50418743 Eh
Potential Energy -990.89854695 Eh
Kinetic Energy 494.46550691 Eh
Virial Ratio 2.00397911
Dispersion correction -0.004873712 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.52507 4.03250 1.50743
y -1.08959 1.11131 0.02172
z -0.00010 0.00014 0.00003
μ [Debye] 3.83198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -496.43304005 Eh
Final Single Point Energy -496.43792253
Nuclear Repulsion 517.985552 Eh
Zero point vibrational energy 0.13385941 Eh
Dispersion correction -0.004873712 Eh

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