GENERAL INFO

Title: vinclozolin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397393
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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 C15 1.723023
Cl2 C16 1.723218
O3 C7 1.421951
O3 C10 1.334877
O4 C8 1.195831
O5 C10 1.187100
N6 C11 1.413458
N6 C10 1.397732
N6 C8 1.378897
C7 C8 1.522360
C7 C12 1.501925
C7 C9 1.521394
C9 H20 1.088824
C9 H21 1.089960
C9 H19 1.088406
C11 C13 1.387579
C11 C14 1.387510
C12 H22 1.084349
C12 C17 1.323718
C13 C16 1.384249
C13 H23 1.079585
C14 H24 1.079453
C14 C15 1.384158
C15 C18 1.384693
C16 C18 1.384435
C17 H25 1.080813
C17 H26 1.081040
C18 H27 1.080291

Total SCF energy

Value Units
Total Energy -1663.63228012 Eh
Nuclear Repulsion 1520.35576037 Eh
Electronic Energy -3183.98804049 Eh
One Electron Energy -5303.72202808 Eh
Two Electron Energy 2119.73398758 Eh
Potential Energy -3322.98875930 Eh
Kinetic Energy 1659.35647918 Eh
Virial Ratio 2.00257678
Dispersion correction -0.013426223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.47554 27.49108 -0.98446
y 1.36481 -0.97724 0.38757
z 1.85096 -1.54372 0.30725
μ [Debye] 2.80032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.63228012 Eh
Final Single Point Energy -1663.64570634
Nuclear Repulsion 1520.35576037 Eh
Dispersion correction -0.013426223 Eh

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