GENERAL INFO

Title: Diuron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285364
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11Cl2N2O
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
C1 N2 1.463118
C1 H16 1.091956
C1 H17 1.091540
C1 H15 1.084443
N2 C3 1.461712
N2 C4 1.322352
C3 H19 1.091458
C3 H20 1.090893
C3 H18 1.084403
C4 N6 1.323510
C4 O5 1.308466
O5 H25 0.961272
N6 C7 1.441405
N6 H21 1.005726
C7 C8 1.383771
C7 C14 1.381640
C8 C9 1.381955
C8 H22 1.081820
C9 C10 1.389035
C9 H23 1.080924
C10 Cl11 1.710936
C10 C12 1.395882
C12 Cl13 1.712763
C12 C14 1.386611
C14 H24 1.081489

Total SCF energy

Value Units
Total Energy -1454.55303839 Eh
Nuclear Repulsion 1066.16576937 Eh
Electronic Energy -2520.71880775 Eh
One Electron Energy -4096.85181290 Eh
Two Electron Energy 1576.13300514 Eh
Potential Energy -2904.97713210 Eh
Kinetic Energy 1450.42409371 Eh
Virial Ratio 2.00284672
Dispersion correction -0.009790632 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -40.28561 34.14446 -6.14116
y -2.99223 2.72584 -0.26640
z -3.91934 3.56770 -0.35164
μ [Debye] 15.64981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.55303839 Eh
Nuclear Repulsion 1066.16576937 Eh
Zero point vibrational energy 0.19608868 Eh
Dispersion correction -0.009790632 Eh

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