GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495069
Program: Orca 6.1.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H8NO2
Calculation type: Geometry optimization
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 C10 1.326053
O1 H17 0.966594
O2 C10 1.191590
N3 H16 1.007796
N3 C5 1.307667
N3 H15 1.007799
C4 C7 1.484662
C4 C10 1.553499
C4 H18 1.094414
C4 C6 1.484623
C5 C9 1.439564
C5 C8 1.439553
C6 H11 1.083573
C6 C8 1.335525
C7 C9 1.335537
C7 H12 1.083571
C8 H13 1.082491
C9 H14 1.082488

Total SCF energy

Value Units
Total Energy -476.56501409849102 Eh
Nuclear Repulsion 516.49211204740266 Eh
Electronic Energy -993.05712603010807 Eh
One Electron Energy -1658.61269948107793 Eh
Two Electron Energy 665.55557345096986 Eh
Potential Energy -951.17123412234116 Eh
Kinetic Energy 474.60622002385014 Eh
Virial Ratio 2.00412719849003

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.838172057 -2.624767817 2.213404239
y 0.267949342 -0.151313044 0.116636298
z -1.680262815 1.104123271 -0.576139545
μ [Debye] 5.821049912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.5650141 Eh
Dispersion correction -0.00582348 Eh
Final Single Point Energy -476.57439192 Eh
Nuclear Repulsion 516.49211205 Eh
Zero point vibrational energy 0.14641411 Eh
Total enthalpy -476.41916198 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00813876 Eh
Rotational entropy 0.01395348 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.04142114 Eh
Final Gibbs free energy -476.46058311 Eh

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