GENERAL INFO

Title: linuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402774
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 1.718676
Cl2 C13 1.718403
O3 N6 1.384860
O3 C15 1.417223
O4 C10 1.209642
N5 C7 1.391580
N5 H16 1.006233
N5 C10 1.367143
N6 C14 1.444949
N6 C10 1.389164
C7 C8 1.392510
C7 C9 1.396187
C8 H17 1.077486
C8 C11 1.386829
C9 C12 1.379265
C9 H18 1.083466
C11 C13 1.388693
C12 H19 1.080988
C12 C13 1.385873
C14 H21 1.085036
C14 H22 1.092937
C14 H20 1.089232
C15 H23 1.088980
C15 H24 1.092697
C15 H25 1.092852

Total SCF energy

Value Units
Total Energy -1529.37304022 Eh
Nuclear Repulsion 1182.30348503 Eh
Electronic Energy -2711.67652525 Eh
One Electron Energy -4449.05760413 Eh
Two Electron Energy 1737.38107888 Eh
Potential Energy -3054.90488172 Eh
Kinetic Energy 1525.53184150 Eh
Virial Ratio 2.00251794
Dispersion correction -0.009852110 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.17785 35.13489 -2.04296
y -4.62000 3.44153 -1.17847
z -5.03445 4.11716 -0.91729
μ [Debye] 6.43226

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.37304022 Eh
Final Single Point Energy -1529.38289233
Nuclear Repulsion 1182.30348503 Eh
Dispersion correction -0.009852110 Eh

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