GENERAL INFO

Title: /bare_ions Dopamine_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200848
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H12NO2
Calculation type: Geometry optimization Minimum
Method: ( 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 C9 1.340325
O1 H21 0.962208
O2 C11 1.353882
O2 H22 0.957794
N3 C6 1.506541
N3 H20 1.029848
N3 H19 1.018751
N3 H23 1.017486
C4 C6 1.525343
C4 C5 1.509642
C4 H12 1.092173
C4 H13 1.090467
C5 C7 1.396924
C5 C8 1.388197
C6 H14 1.088421
C6 H15 1.087997
C7 C9 1.381017
C7 H16 1.083924
C8 C10 1.394376
C8 H17 1.084210
C9 C11 1.405583
C10 C11 1.378227
C10 H18 1.083549

Total SCF energy

Value Units
Total Energy -517.10515155 Eh
Nuclear Repulsion 624.61883687 Eh
Electronic Energy -1141.72398841 Eh
One Electron Energy -1928.18496239 Eh
Two Electron Energy 786.46097398 Eh
Potential Energy -1031.99110215 Eh
Kinetic Energy 514.88595061 Eh
Virial Ratio 2.00431008
Dispersion correction -0.008274844 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.94936 -9.27799 3.67137
y -2.07587 0.83135 -1.24451
z 1.43355 0.20572 1.63927
μ [Debye] 10.69822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.10515155 Eh
Nuclear Repulsion 624.61883687 Eh
Zero point vibrational energy 0.20029171 Eh
Dispersion correction -0.008274844 Eh

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