GENERAL INFO

Title: 4AMINOSALICYLIC_ACID_OPROT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286199
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H8NO3
Calculation type: Geometry optimization Minimum
Method: ( 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 1.408331
C1 C2 1.368123
C1 H7 1.083306
C2 C3 1.419134
C2 O12 1.353009
C3 C4 1.418746
C3 C13 1.406957
C4 C5 1.355399
C4 H8 1.081154
C5 C6 1.420818
C5 H9 1.081510
C6 N10 1.335456
N10 H17 1.003422
N10 H11 1.003213
O12 H19 0.959861
C13 O15 1.297776
C13 O14 1.293493
O14 H18 0.977287
O15 H16 0.966000

Total SCF energy

Value Units
Total Energy -551.84053632 Eh
Nuclear Repulsion 606.20210915 Eh
Electronic Energy -1158.04264547 Eh
One Electron Energy -1940.08600954 Eh
Two Electron Energy 782.04336407 Eh
Potential Energy -1101.06972804 Eh
Kinetic Energy 549.22919172 Eh
Virial Ratio 2.00475456
Dispersion correction -0.005832412 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.78964 -5.11736 0.67228
y 0.11685 0.45913 0.57597
z 0.00008 -0.00006 0.00002
μ [Debye] 2.25019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -551.84053632 Eh
Nuclear Repulsion 606.20210915 Eh
Zero point vibrational energy 0.15179974 Eh
Dispersion correction -0.005832412 Eh

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