GENERAL INFO

Title: /prot-deprot-site 4ABA_Prot4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495071
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 0.964895
O1 C10 1.330729
O2 C10 1.196859
N3 C5 1.309865
N3 H16 1.007991
N3 H15 1.007421
C4 C6 1.441935
C4 C10 1.498070
C4 C7 1.337964
C5 C8 1.414935
C5 C9 1.490207
C6 C8 1.355298
C6 H11 1.084402
C7 H12 1.082372
C7 C9 1.483779
C8 H13 1.082154
C9 H14 1.097161
C9 H18 1.097158

Total SCF energy

Value Units
Total Energy -476.57173653522932 Eh
Nuclear Repulsion 501.06270384062435 Eh
Electronic Energy -977.63443851247473 Eh
One Electron Energy -1627.91958599741974 Eh
Two Electron Energy 650.28514748494501 Eh
Potential Energy -951.12745647139036 Eh
Kinetic Energy 474.55571993616110 Eh
Virial Ratio 2.00424821894327

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 8.305720612 -4.782139220 3.523581392
y -2.246861003 1.342653372 -0.904207631
z 0.354948282 -0.208627740 0.146320542
μ [Debye] 9.253899709

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.57173654 Eh
Dispersion correction -0.00524466 Eh
Final Single Point Energy -476.57795768 Eh
Nuclear Repulsion 501.06270384 Eh
Zero point vibrational energy 0.14577689 Eh
Total enthalpy -476.42238977 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01000123 Eh
Rotational entropy 0.01402509 Eh
Translational entropy 0.0193289 Eh
Final entropy 0.04335522 Eh
Final Gibbs free energy -476.46574499 Eh

Report data Creative Commons License
This HTML file Creative Commons License