GENERAL INFO

Title: barban_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370168
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 1.726724
Cl2 C16 1.718852
O3 C13 1.362681
O3 C12 1.355584
O4 C12 1.198618
N5 H19 1.007224
N5 C6 1.396818
N5 C12 1.357157
C6 C7 1.394592
C6 C8 1.393074
C7 H17 1.083212
C7 C9 1.381528
C8 C10 1.386045
C8 H18 1.077256
C9 C11 1.384558
C10 H20 1.081740
C10 C11 1.384544
C11 H21 1.080437
C13 H22 1.083178
C13 C14 1.331366
C14 H25 1.084556
C14 C15 1.446294
C15 H24 1.084593
C15 C16 1.331084
C16 H23 1.082310

Total SCF energy

Value Units
Total Energy -1550.25771530 Eh
Nuclear Repulsion 1113.90019276 Eh
Electronic Energy -2664.15790806 Eh
One Electron Energy -4338.48321604 Eh
Two Electron Energy 1674.32530798 Eh
Potential Energy -3096.60413425 Eh
Kinetic Energy 1546.34641895 Eh
Virial Ratio 2.00252938
Dispersion correction -0.008362730 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.98365 -1.58808 0.39557
y -4.90712 5.42853 0.52141
z -0.00723 0.00415 -0.00309
μ [Debye] 1.66357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1550.2577153 Eh
Final Single Point Energy -1550.26607803
Nuclear Repulsion 1113.90019276 Eh
Dispersion correction -0.008362730 Eh

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