GENERAL INFO

Title: diuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402804
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 1.724090
Cl2 C14 1.722293
O3 C7 1.229168
N4 C7 1.351946
N4 C11 1.450580
N4 C10 1.448226
N5 H15 1.008049
N5 C6 1.388505
N5 C7 1.375142
C6 C8 1.394340
C6 C9 1.399370
C8 H16 1.076144
C8 C12 1.387032
C9 C13 1.378801
C9 H17 1.082762
C10 H20 1.090842
C10 H19 1.090844
C10 H18 1.084088
C11 H23 1.091675
C11 H22 1.086189
C11 H21 1.091757
C12 C14 1.386509
C13 C14 1.387141
C13 H24 1.081122

Solvation input

CPCM Dielectric -0.03135579Eh

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 -1454.21088897 Eh
Nuclear Repulsion 1059.03314866 Eh
Electronic Energy -2513.24403763 Eh
One Electron Energy -4100.30243642 Eh
Two Electron Energy 1587.05839878 Eh
Potential Energy -2904.78028491 Eh
Kinetic Energy 1450.56939594 Eh
Virial Ratio 2.00251039
Dispersion correction -0.008994080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.96363 -34.98438 2.97925
y 7.38306 -4.51493 2.86813
z -0.08182 0.05412 -0.02770
μ [Debye] 10.51176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.21088897 Eh
Final Single Point Energy -1454.21988305
CPCM Dielectric -0.03135579 Eh
Nuclear Repulsion 1059.03314866 Eh
Dispersion correction -0.008994080 Eh

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