GENERAL INFO

Title: tetraconazole_CONF119_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206342
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H11Cl2F4N3O
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 1.731767
Cl2 C21 1.723537
F3 C17 1.358364
F4 C17 1.353287
F5 C22 1.348819
F6 C22 1.345028
O7 C13 1.428589
O7 C17 1.332428
N8 C12 1.438656
N8 C20 1.340162
N8 N9 1.334162
N9 C23 1.311178
N10 C23 1.348541
N10 C20 1.307642
C11 C12 1.530142
C11 C13 1.520392
C11 C14 1.509526
C11 H24 1.092224
C12 H25 1.091892
C12 H26 1.089204
C13 H27 1.093811
C13 H28 1.092001
C14 C15 1.393603
C14 C16 1.392735
C15 C18 1.386408
C16 C19 1.382836
C16 H29 1.081433
C17 C22 1.529767
C18 C21 1.382707
C18 H30 1.080497
C19 C21 1.384345
C19 H31 1.080628
C20 H32 1.079359
C22 H33 1.093227
C23 H34 1.078599

Total SCF energy

Value Units
Total Energy -2061.41669363 Eh
Nuclear Repulsion 2351.38663975 Eh
Electronic Energy -4412.80333339 Eh
One Electron Energy -7514.58036235 Eh
Two Electron Energy 3101.77702896 Eh
Potential Energy -4117.28147805 Eh
Kinetic Energy 2055.86478442 Eh
Virial Ratio 2.00270052
Dispersion correction -0.018704123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.11442 8.44939 1.33496
y -14.77164 14.86758 0.09594
z 3.37343 -3.49887 -0.12543
μ [Debye] 3.41687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41669363 Eh
Final Single Point Energy -2061.43539775
Nuclear Repulsion 2351.38663975 Eh
Dispersion correction -0.018704123 Eh

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