GENERAL INFO

Title: /bare_ions Glycyl-Proline_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200846
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C7H13N2O3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

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 C11 1.333844
O1 H22 0.966829
O2 C10 1.239213
O3 C11 1.191428
N4 C6 1.480507
N4 C9 1.476331
N4 C10 1.312969
N5 C12 1.489735
N5 H24 1.058966
N5 H25 1.016389
N5 H23 1.016222
C6 C11 1.544469
C6 C7 1.521574
C6 H13 1.091104
C7 C8 1.527559
C7 H15 1.090680
C7 H14 1.086091
C8 C9 1.526504
C8 H17 1.089204
C8 H16 1.087128
C9 H18 1.092588
C9 H19 1.090025
C10 C12 1.535597
C12 H21 1.087647
C12 H20 1.087482

Total SCF energy

Value Units
Total Energy -609.62141893 Eh
Nuclear Repulsion 782.45730224 Eh
Electronic Energy -1392.07872118 Eh
One Electron Energy -2368.47880841 Eh
Two Electron Energy 976.40008723 Eh
Potential Energy -1216.68168718 Eh
Kinetic Energy 607.06026824 Eh
Virial Ratio 2.00421894
Dispersion correction -0.010208580 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.00937 1.53002 -5.47935
y 9.82138 -7.72620 2.09518
z 0.36077 -0.14604 0.21474
μ [Debye] 14.92084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.62141893 Eh
Final Single Point Energy -609.63164282
Nuclear Repulsion 782.45730224 Eh
Zero point vibrational energy 0.21736345 Eh
Dispersion correction -0.010208580 Eh

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