GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495072
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 0.965081
O1 C10 1.334106
O2 C10 1.194763
N3 H16 1.007439
N3 H15 1.007907
N3 C5 1.310108
C4 C10 1.500623
C4 C6 1.338773
C4 C7 1.441198
C5 C9 1.414458
C5 C8 1.489909
C6 H11 1.083705
C6 C8 1.480831
C7 C9 1.357069
C7 H12 1.083167
C8 H13 1.097333
C8 H18 1.097320
C9 H14 1.082123

Total SCF energy

Value Units
Total Energy -476.57048197621151 Eh
Nuclear Repulsion 501.07686546862226 Eh
Electronic Energy -977.64734460171189 Eh
One Electron Energy -1627.95690329965328 Eh
Two Electron Energy 650.30955869794138 Eh
Potential Energy -951.13007384769242 Eh
Kinetic Energy 474.55959187148090 Eh
Virial Ratio 2.00423738164642

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 8.404615926 -4.816040290 3.588575637
y 0.206525481 -0.568660334 -0.362134853
z -0.038193185 0.065293644 0.027100459
μ [Debye] 9.168019513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.57048198 Eh
Dispersion correction -0.00525528 Eh
Final Single Point Energy -476.57694032 Eh
Nuclear Repulsion 501.07686547 Eh
Zero point vibrational energy 0.14571506 Eh
Total enthalpy -476.4214315 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01000679 Eh
Rotational entropy 0.01402652 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.0433622 Eh
Final Gibbs free energy -476.4647937 Eh

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