GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495074
Program: Orca 6.1.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H8NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

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 H17 0.965614
O1 C10 1.332174
O2 C10 1.193750
N3 H16 1.002133
N3 H15 1.002264
N3 C5 1.351857
C4 C6 1.363711
C4 C10 1.502859
C4 C7 1.454341
C5 C9 1.382957
C5 C8 1.414908
C6 C8 1.395869
C6 H11 1.082189
C7 H18 1.105127
C7 H12 1.105071
C7 C9 1.451954
C8 H13 1.085604
C9 H14 1.083940

Total SCF energy

Value Units
Total Energy -476.53228713852167 Eh
Nuclear Repulsion 501.37184879182456 Eh
Electronic Energy -977.90413124681345 Eh
One Electron Energy -1628.30281408261453 Eh
Two Electron Energy 650.39868283580108 Eh
Potential Energy -951.06477382719686 Eh
Kinetic Energy 474.53248668867525 Eh
Virial Ratio 2.00421425404149

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 6.895875217 -4.696855649 2.199019568
y -2.380911457 1.470818588 -0.910092869
z 0.319400692 -0.197206738 0.122193954
μ [Debye] 6.057210472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.53228714 Eh
Dispersion correction -0.00536951 Eh
Final Single Point Energy -476.53906422 Eh
Nuclear Repulsion 501.37184879 Eh
Zero point vibrational energy 0.14241091 Eh
Total enthalpy -476.38602794 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01165039 Eh
Rotational entropy 0.01402276 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.04500205 Eh
Final Gibbs free energy -476.43102999 Eh

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