GENERAL INFO

Title: Linuron_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285278
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 1.435686
C1 H18 1.090855
C1 H17 1.089631
C1 H16 1.085891
O2 N3 1.368852
N3 C4 1.453222
N3 C5 1.320501
C4 H21 1.090714
C4 H20 1.089550
C4 H19 1.085797
C5 N7 1.330734
C5 O6 1.300944
O6 H26 0.967827
N7 C8 1.438960
N7 H22 1.006320
C8 C9 1.387566
C8 C15 1.386001
C9 C10 1.381644
C9 H23 1.082005
C10 C11 1.390297
C10 H24 1.081010
C11 Cl12 1.707729
C11 C13 1.397349
C13 Cl14 1.709724
C13 C15 1.387852
C15 H25 1.082168

Total SCF energy

Value Units
Total Energy -1529.72092273 Eh
Nuclear Repulsion 1188.84439183 Eh
Electronic Energy -2718.56531456 Eh
One Electron Energy -4443.41680973 Eh
Two Electron Energy 1724.85149517 Eh
Potential Energy -3055.03692186 Eh
Kinetic Energy 1525.31599913 Eh
Virial Ratio 2.00288788
Dispersion correction -0.010789655 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -37.97007 33.99067 -3.97940
y -5.67149 4.88013 -0.79136
z -4.46844 3.37530 -1.09313
μ [Debye] 10.68063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.72092273 Eh
Final Single Point Energy -1529.73431787
Nuclear Repulsion 1188.84439183 Eh
Zero point vibrational energy 0.19988185 Eh
Dispersion correction -0.010789655 Eh
Total enthalpy -1529.51800935 Eh
Final Gibbs free energy -1529.57695129 Eh

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