GENERAL INFO

Title: diuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402811
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 1.719095
Cl2 C14 1.718505
O3 C7 1.213449
N4 C11 1.442374
N4 C10 1.445188
N4 C7 1.368431
N5 H15 1.004499
N5 C6 1.392629
N5 C7 1.380480
C6 C8 1.394967
C6 C9 1.395799
C8 H16 1.083297
C8 C12 1.382910
C9 C13 1.383171
C9 H17 1.076007
C10 H20 1.092340
C10 H18 1.084510
C10 H19 1.092367
C11 H23 1.094596
C11 H21 1.087142
C11 H22 1.094548
C12 C14 1.388222
C13 C14 1.385237
C13 H24 1.081239

Total SCF energy

Value Units
Total Energy -1454.19704628 Eh
Nuclear Repulsion 1053.76934504 Eh
Electronic Energy -2507.96639131 Eh
One Electron Energy -4089.09022120 Eh
Two Electron Energy 1581.12382989 Eh
Potential Energy -2904.79041946 Eh
Kinetic Energy 1450.59337318 Eh
Virial Ratio 2.00248428
Dispersion correction -0.008945800 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.04849 -36.26256 1.78593
y -1.80541 0.51636 -1.28905
z -0.02184 0.01676 -0.00509
μ [Debye] 5.59844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.19704628 Eh
Final Single Point Energy -1454.20599208
Nuclear Repulsion 1053.76934504 Eh
Dispersion correction -0.008945800 Eh

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