GENERAL INFO

Title: bromuconazole_trans_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438591
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H12BrCl2N3O
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
Br1 C10 1.940479
Cl2 C14 1.734565
Cl3 C19 1.723717
O4 C8 1.422060
O4 C12 1.408865
N5 N6 1.337321
N5 C18 1.342251
N5 C11 1.437098
N6 C20 1.309417
N7 C20 1.350280
N7 C18 1.307621
C8 C13 1.522228
C8 C9 1.553081
C8 C11 1.535668
C9 H22 1.089675
C9 H21 1.089085
C9 C10 1.522091
C10 C12 1.515802
C10 H23 1.091785
C11 H25 1.092254
C11 H24 1.087128
C12 H27 1.089768
C12 H26 1.097344
C13 C15 1.391408
C13 C14 1.393108
C14 C16 1.384913
C15 H28 1.079881
C15 C17 1.383746
C16 C19 1.383105
C16 H29 1.080483
C17 C19 1.382720
C17 H30 1.080651
C18 H31 1.078309
C20 H32 1.078593

Total SCF energy

Value Units
Total Energy -4236.76863324 Eh
Nuclear Repulsion 2281.49774635 Eh
Electronic Energy -6518.26637959 Eh
One Electron Energy -10402.20951970 Eh
Two Electron Energy 3883.94314011 Eh
Potential Energy -8465.46363308 Eh
Kinetic Energy 4228.69499984 Eh
Virial Ratio 2.00190925
Dispersion correction -0.020190798 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.68466 12.38773 -0.29694
y 33.75119 -34.77892 -1.02773
z -15.11931 15.48305 0.36373
μ [Debye] 2.87200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.76863324 Eh
Final Single Point Energy -4236.78882404
Nuclear Repulsion 2281.49774635 Eh
Dispersion correction -0.020190798 Eh

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