GENERAL INFO

Title: diuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402805
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O
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 C12 1.722353
Cl2 C14 1.722347
O3 C7 1.228722
N4 C11 1.450794
N4 C10 1.448200
N4 C7 1.352363
N5 H15 1.007694
N5 C6 1.388918
N5 C7 1.375264
C6 C8 1.397650
C6 C9 1.396940
C8 C12 1.381650
C8 H16 1.082651
C9 H17 1.075338
C9 C13 1.384363
C10 H20 1.090897
C10 H18 1.084100
C10 H19 1.090937
C11 H23 1.091986
C11 H21 1.086118
C11 H22 1.091857
C12 C14 1.389098
C13 C14 1.384051
C13 H24 1.081340

Solvation input

CPCM Dielectric -0.02951957Eh

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 -1454.21045254 Eh
Nuclear Repulsion 1053.66993109 Eh
Electronic Energy -2507.88038362 Eh
One Electron Energy -4089.23756593 Eh
Two Electron Energy 1581.35718231 Eh
Potential Energy -2904.77877691 Eh
Kinetic Energy 1450.56832438 Eh
Virial Ratio 2.00251083
Dispersion correction -0.008964779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.02178 -35.67314 2.34864
y -1.74632 -0.42506 -2.17138
z -0.02947 0.01926 -0.01021
μ [Debye] 8.13022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.21045254 Eh
Final Single Point Energy -1454.21941732
CPCM Dielectric -0.02951957 Eh
Nuclear Repulsion 1053.66993109 Eh
Dispersion correction -0.008964779 Eh

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