GENERAL INFO

Title: linuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402775
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.718679
Cl2 C13 1.718217
O3 N6 1.383501
O3 C15 1.417342
O4 C10 1.209772
N5 H16 1.006426
N5 C7 1.391776
N5 C10 1.367922
N6 C10 1.387860
N6 C14 1.444138
C7 C8 1.393951
C7 C9 1.395324
C8 C11 1.383117
C8 H17 1.083017
C9 C12 1.382996
C9 H18 1.076765
C11 C13 1.388511
C12 H19 1.081229
C12 C13 1.385423
C14 H21 1.084903
C14 H22 1.092800
C14 H20 1.089034
C15 H24 1.092720
C15 H25 1.092792
C15 H23 1.088905

Total SCF energy

Value Units
Total Energy -1529.37314644 Eh
Nuclear Repulsion 1178.09612526 Eh
Electronic Energy -2707.46927170 Eh
One Electron Energy -4440.51417698 Eh
Two Electron Energy 1733.04490528 Eh
Potential Energy -3054.90769967 Eh
Kinetic Energy 1525.53455323 Eh
Virial Ratio 2.00251623
Dispersion correction -0.009823947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.88093 35.12664 -1.75429
y -0.06370 1.04477 0.98107
z 2.81587 -2.47309 0.34278
μ [Debye] 5.18274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.37314644 Eh
Final Single Point Energy -1529.38297038
Nuclear Repulsion 1178.09612526 Eh
Dispersion correction -0.009823947 Eh

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