GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495068
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 C10 1.295635
O1 H17 0.966174
O2 C10 1.302783
O2 H18 0.962465
N3 C5 1.333348
N3 H15 1.003849
N3 H16 1.003720
C4 C6 1.414899
C4 C10 1.404102
C4 C7 1.416221
C5 C8 1.419036
C5 C9 1.416539
C6 C8 1.359246
C6 H11 1.084816
C7 H12 1.081317
C7 C9 1.359888
C8 H13 1.081872
C9 H14 1.082037

Total SCF energy

Value Units
Total Energy -476.58847252481092 Eh
Nuclear Repulsion 503.47544367418561 Eh
Electronic Energy -980.06391676706528 Eh
One Electron Energy -1632.56516470010661 Eh
Two Electron Energy 652.50124793304133 Eh
Potential Energy -951.11297334373990 Eh
Kinetic Energy 474.52450081892891 Eh
Virial Ratio 2.00434955772003

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.966441245 -4.802356438 0.164084807
y 0.823373383 -0.306267540 0.517105842
z 0.000067008 -0.000056382 0.000010626
μ [Debye] 1.378962959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.58847252 Eh
Dispersion correction -0.00510926 Eh
Final Single Point Energy -476.59435937 Eh
Nuclear Repulsion 503.47544367 Eh
Zero point vibrational energy 0.14668603 Eh
Total enthalpy -476.43799938 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00954347 Eh
Rotational entropy 0.0140065 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.04287886 Eh
Final Gibbs free energy -476.48087824 Eh

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