GENERAL INFO

Title: barban_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370167
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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 C9 1.727394
Cl2 C16 1.719028
O3 C13 1.362550
O3 C12 1.355776
O4 C12 1.198666
N5 H19 1.007119
N5 C6 1.397081
N5 C12 1.357283
C6 C8 1.395368
C6 C7 1.392628
C7 H17 1.077752
C7 C9 1.386155
C8 C10 1.381576
C8 H18 1.083684
C9 C11 1.383986
C10 C11 1.385443
C10 H20 1.081552
C11 H21 1.080349
C13 H22 1.083167
C13 C14 1.331329
C14 H25 1.084573
C14 C15 1.446219
C15 H24 1.084529
C15 C16 1.330927
C16 H23 1.082327

Total SCF energy

Value Units
Total Energy -1550.25761898 Eh
Nuclear Repulsion 1121.13306791 Eh
Electronic Energy -2671.39068689 Eh
One Electron Energy -4353.06719355 Eh
Two Electron Energy 1681.67650666 Eh
Potential Energy -3096.59937043 Eh
Kinetic Energy 1546.34175145 Eh
Virial Ratio 2.00253234
Dispersion correction -0.008400552 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.31348 -3.04820 0.26528
y -11.08754 9.36042 -1.72711
z -0.05071 0.04286 -0.00785
μ [Debye] 4.44150

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1550.25761898 Eh
Final Single Point Energy -1550.26601953
Nuclear Repulsion 1121.13306791 Eh
Dispersion correction -0.008400552 Eh

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