GENERAL INFO

Title: CLORGILINE_R_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286061
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C13H16Cl2NO
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
C1 C2 1.386880
C1 C6 1.382966
C1 H7 1.080910
C2 C3 1.384813
C2 H8 1.080635
C3 C4 1.393106
C3 O10 1.364733
C4 Cl32 1.735105
C4 C5 1.379385
C5 C6 1.387250
C5 H9 1.080710
C6 Cl33 1.721913
O10 C11 1.423382
C11 C14 1.517780
C11 H12 1.094641
C11 H13 1.091925
C14 C17 1.522015
C14 H15 1.091808
C14 H16 1.090624
C17 N30 1.505344
C17 H19 1.089548
C17 H18 1.089511
C20 N30 1.498544
C20 C23 1.453863
C20 H21 1.091155
C20 H22 1.089811
C23 C24 1.194857
C24 H25 1.066176
C26 N30 1.482835
C26 H27 1.088076
C26 H29 1.086918
C26 H28 1.086068
N30 H31 1.033278

Total SCF energy

Value Units
Total Energy -1555.15930709 Eh
Nuclear Repulsion 1430.76214691 Eh
Electronic Energy -2985.92145400 Eh
One Electron Energy -4955.89777129 Eh
Two Electron Energy 1969.97631728 Eh
Potential Energy -3105.51889670 Eh
Kinetic Energy 1550.35958961 Eh
Virial Ratio 2.00309587
Dispersion correction -0.018242139 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 32.73147 -28.28490 4.44657
y -16.74381 15.12513 -1.61868
z -0.54907 0.48372 -0.06535
μ [Debye] 12.02901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1555.15930709 Eh
Final Single Point Energy -1555.1817955
Nuclear Repulsion 1430.76214691 Eh
Zero point vibrational energy 0.27219991 Eh
Dispersion correction -0.018242139 Eh
Total enthalpy -1554.89143105 Eh
Final Gibbs free energy -1554.95334464 Eh

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