GENERAL INFO

Title: diuron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402808
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 1.717473
Cl2 C14 1.717772
O3 C7 1.211587
N4 C10 1.445432
N4 C7 1.364385
N4 C11 1.446308
N5 C7 1.393329
N5 C6 1.397329
N5 H15 1.008192
C6 C8 1.392260
C6 C9 1.394025
C8 H16 1.082179
C8 C12 1.384608
C9 C13 1.382165
C9 H17 1.080575
C10 H20 1.093775
C10 H18 1.090414
C10 H19 1.085781
C11 H22 1.092394
C11 H21 1.085623
C11 H23 1.092955
C12 C14 1.389608
C13 C14 1.386171
C13 H24 1.081221

Total SCF energy

Value Units
Total Energy -1454.19237486 Eh
Nuclear Repulsion 1076.82261940 Eh
Electronic Energy -2531.01499426 Eh
One Electron Energy -4134.77223810 Eh
Two Electron Energy 1603.75724385 Eh
Potential Energy -2904.78984091 Eh
Kinetic Energy 1450.59746605 Eh
Virial Ratio 2.00247823
Dispersion correction -0.010519711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.46064 -31.04951 0.41113
y 3.33181 -3.34241 -0.01060
z 5.15953 -4.21575 0.94378
μ [Debye] 2.61677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.19237486 Eh
Final Single Point Energy -1454.20289457
Nuclear Repulsion 1076.8226194 Eh
Dispersion correction -0.010519711 Eh

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