GENERAL INFO

Title: /bare_ions Dopamine_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200849
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H12NO2
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 C9 1.344370
O1 H21 0.961722
O2 C11 1.356488
O2 H22 0.957421
N3 C6 1.515189
N3 H19 1.019851
N3 H20 1.019731
N3 H23 1.019177
C4 C6 1.519567
C4 C5 1.509068
C4 H13 1.094184
C4 H12 1.093181
C5 C7 1.393759
C5 C8 1.384637
C6 H15 1.088713
C6 H14 1.088670
C7 C9 1.380831
C7 H16 1.084114
C8 C10 1.390563
C8 H17 1.083282
C9 C11 1.401767
C10 C11 1.379795
C10 H18 1.083607

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 -0.007351705 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.65236 9.64359 -6.00877
y -1.78342 1.30709 -0.47633
z -0.72785 0.00683 -0.72101
μ [Debye] 15.43022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.09766517 Eh
Final Single Point Energy -517.10502709
Nuclear Repulsion 608.31212831 Eh
Zero point vibrational energy 0.20006668 Eh
Dispersion correction -0.007351705 Eh

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