GENERAL INFO

Title: Diuron_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285365
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 1.463390
C1 H17 1.091422
C1 H16 1.088248
C1 H15 1.087504
N2 C3 1.464335
N2 C4 1.316923
C3 H20 1.089252
C3 H18 1.088072
C3 H19 1.084670
C4 N6 1.326663
C4 O5 1.318073
O5 H25 0.961834
N6 C7 1.434014
N6 H21 1.009538
C7 C8 1.385449
C7 C14 1.382589
C8 C9 1.382184
C8 H22 1.082518
C9 C10 1.388984
C9 H23 1.081076
C10 Cl11 1.710073
C10 C12 1.396317
C12 Cl13 1.711055
C12 C14 1.387446
C14 H24 1.081913

Total SCF energy

Value Units
Total Energy -1454.55219033 Eh
Nuclear Repulsion 1087.33992920 Eh
Electronic Energy -2541.89211953 Eh
One Electron Energy -4138.67282688 Eh
Two Electron Energy 1596.78070736 Eh
Potential Energy -2904.98202051 Eh
Kinetic Energy 1450.42983017 Eh
Virial Ratio 2.00284216
Dispersion correction -0.011166191 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -34.06285 28.80870 -5.25415
y -4.92332 4.73067 -0.19265
z 3.02436 -2.73915 0.28521
μ [Debye] 13.38362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.55219033 Eh
Nuclear Repulsion 1087.3399292 Eh
Zero point vibrational energy 0.19703259 Eh
Dispersion correction -0.011166191 Eh

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