GENERAL INFO

Title: Linuron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285277
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11Cl2N2O2
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 O2 1.435766
C1 H18 1.090837
C1 H17 1.089594
C1 H16 1.085898
O2 N3 1.369072
N3 C4 1.453146
N3 C5 1.320378
C4 H21 1.090678
C4 H20 1.089562
C4 H19 1.085809
C5 N7 1.330763
C5 O6 1.300986
O6 H26 0.967863
N7 C8 1.438930
N7 H22 1.006291
C8 C9 1.387801
C8 C15 1.385723
C9 C10 1.382634
C9 H23 1.082333
C10 C11 1.389425
C10 H24 1.080996
C11 Cl12 1.707804
C11 C13 1.398083
C13 Cl14 1.710079
C13 C15 1.386849
C15 H25 1.081797

Total SCF energy

Value Units
Total Energy -1529.72096544 Eh
Nuclear Repulsion 1190.64099593 Eh
Electronic Energy -2720.36196137 Eh
One Electron Energy -4446.99761083 Eh
Two Electron Energy 1726.63564946 Eh
Potential Energy -3055.03727766 Eh
Kinetic Energy 1525.31631223 Eh
Virial Ratio 2.00288770
Dispersion correction -0.010780664 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 37.04254 -33.19964 3.84289
y -3.40352 2.93530 -0.46822
z -2.31895 1.49202 -0.82692
μ [Debye] 10.06207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.72096544 Eh
Final Single Point Energy -1529.73439183
Nuclear Repulsion 1190.64099593 Eh
Zero point vibrational energy 0.19988854 Eh
Dispersion correction -0.010780664 Eh
Total enthalpy -1529.51808447 Eh
Final Gibbs free energy -1529.57702966 Eh

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