GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495070
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 H17 0.966605
O1 C10 1.326054
O2 C10 1.191600
N3 H16 1.007801
N3 C5 1.307664
N3 H15 1.007801
C4 C7 1.484696
C4 C6 1.484661
C4 C10 1.553528
C4 H18 1.094393
C5 C9 1.439594
C5 C8 1.439561
C6 H11 1.083565
C6 C8 1.335538
C7 C9 1.335558
C7 H12 1.083573
C8 H13 1.082484
C9 H14 1.082488

Total SCF energy

Value Units
Total Energy -476.56509968399439 Eh
Nuclear Repulsion 516.20448817021486 Eh
Electronic Energy -992.76958661941535 Eh
One Electron Energy -1658.03783276817853 Eh
Two Electron Energy 665.26824614876318 Eh
Potential Energy -951.17112650283934 Eh
Kinetic Energy 474.60602681884501 Eh
Virial Ratio 2.00412778758475

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.828908551 -2.619275652 2.209632899
y 0.166622557 -0.078654927 0.087967630
z 1.710453397 -1.120815448 0.589637949
μ [Debye] 5.817269301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.56509968 Eh
Dispersion correction -0.00582409 Eh
Final Single Point Energy -476.57438813 Eh
Nuclear Repulsion 516.20448817 Eh
Zero point vibrational energy 0.14640791 Eh
Total enthalpy -476.41916395 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00813891 Eh
Rotational entropy 0.01395329 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.0414211 Eh
Final Gibbs free energy -476.46058505 Eh

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