GENERAL INFO

Title: DOPAMINE_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285363
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: 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 1.344411
O1 H21 0.961726
O2 C11 1.356528
O2 H22 0.957422
N3 C6 1.515183
N3 H19 1.019850
N3 H20 1.019733
N3 H23 1.019180
C4 C6 1.519565
C4 C5 1.509061
C4 H13 1.094192
C4 H12 1.093175
C5 C7 1.393782
C5 C8 1.384631
C6 H15 1.088705
C6 H14 1.088668
C7 C9 1.380797
C7 H16 1.084119
C8 C10 1.390574
C8 H17 1.083272
C9 C11 1.401761
C10 C11 1.379769
C10 H18 1.083606

Total SCF energy

Value Units
Total Energy -517.09766517 Eh
Nuclear Repulsion 608.31212831 Eh
Electronic Energy -1125.40979349 Eh
One Electron Energy -1896.50534930 Eh
Two Electron Energy 771.09555581 Eh
Potential Energy -1031.97957679 Eh
Kinetic Energy 514.88191162 Eh
Virial Ratio 2.00430342
Dispersion correction -0.007351539 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.65060 9.64230 -6.00830
y -1.78158 1.30603 -0.47555
z -0.72245 0.00416 -0.71829
μ [Debye] 15.42806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.09766517 Eh
Nuclear Repulsion 608.31212831 Eh
Zero point vibrational energy 0.20006781 Eh
Dispersion correction -0.007351539 Eh

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