GENERAL INFO

Title: linuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402770
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 1.723085
Cl2 C13 1.721780
O3 N6 1.383161
O3 C15 1.423834
O4 C10 1.222435
N5 C7 1.389973
N5 H16 1.009347
N5 C10 1.361358
N6 C14 1.447594
N6 C10 1.375275
C7 C8 1.393203
C7 C9 1.397361
C8 H17 1.077188
C8 C11 1.387004
C9 C12 1.379020
C9 H18 1.082564
C11 C13 1.387098
C12 H19 1.081154
C12 C13 1.386956
C14 H21 1.084929
C14 H22 1.091766
C14 H20 1.087956
C15 H23 1.088066
C15 H24 1.091422
C15 H25 1.092041

Solvation input

CPCM Dielectric -0.02759034Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1529.38304573 Eh
Nuclear Repulsion 1182.12359442 Eh
Electronic Energy -2711.50664015 Eh
One Electron Energy -4449.12580701 Eh
Two Electron Energy 1737.61916686 Eh
Potential Energy -3054.88694852 Eh
Kinetic Energy 1525.50390279 Eh
Virial Ratio 2.00254286
Dispersion correction -0.009878372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.14794 34.43334 -2.71460
y -4.57896 2.65339 -1.92558
z -5.05796 3.53123 -1.52672
μ [Debye] 9.30721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.38304573 Eh
Final Single Point Energy -1529.3929241
CPCM Dielectric -0.02759034 Eh
Nuclear Repulsion 1182.12359442 Eh
Dispersion correction -0.009878372 Eh

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