GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495073
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 0.964598
O1 C10 1.333660
O2 C10 1.196362
N3 C5 1.484580
N3 H18 1.021708
N3 H15 1.020247
N3 H16 1.020330
C4 C10 1.502308
C4 C6 1.389300
C4 C7 1.389040
C5 C9 1.379811
C5 C8 1.380853
C6 H11 1.081835
C6 C8 1.383612
C7 C9 1.385798
C7 H12 1.080707
C8 H13 1.083666
C9 H14 1.083639

Total SCF energy

Value Units
Total Energy -476.57830225572229 Eh
Nuclear Repulsion 500.55787529838102 Eh
Electronic Energy -977.13617872588009 Eh
One Electron Energy -1627.63664471899506 Eh
Two Electron Energy 650.50046599311497 Eh
Potential Energy -951.11501075133390 Eh
Kinetic Energy 474.53670849561161 Eh
Virial Ratio 2.00430228836581

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 10.276111974 -4.989794013 5.286317961
y -1.001614402 0.372676696 -0.628937706
z -0.253479032 0.105028248 -0.148450784
μ [Debye] 13.536776617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.57830226 Eh
Dispersion correction -0.00517839 Eh
Final Single Point Energy -476.58439155 Eh
Nuclear Repulsion 500.5578753 Eh
Zero point vibrational energy 0.14809526 Eh
Total enthalpy -476.42638094 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01059858 Eh
Rotational entropy 0.01401829 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.04394576 Eh
Final Gibbs free energy -476.4703267 Eh

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