GENERAL INFO

Title: tetraconazole_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206348
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 1.733135
Cl2 C21 1.722926
F3 C17 1.360174
F4 C17 1.355248
F5 C22 1.347477
F6 C22 1.344234
O7 C13 1.429818
O7 C17 1.331628
N8 C12 1.439931
N8 C20 1.339911
N8 N9 1.336087
N9 C23 1.312532
N10 C23 1.347164
N10 C20 1.308533
C11 C12 1.538280
C11 C13 1.528602
C11 C14 1.507483
C11 H24 1.091762
C12 H25 1.090007
C12 H26 1.089691
C13 H27 1.092548
C13 H28 1.087723
C14 C15 1.394609
C14 C16 1.393619
C15 C18 1.385615
C16 C19 1.383703
C16 H29 1.081620
C17 C22 1.529670
C18 C21 1.383753
C18 H30 1.080587
C19 C21 1.383793
C19 H31 1.080549
C20 H32 1.079346
C22 H33 1.093505
C23 H34 1.078782

Total SCF energy

Value Units
Total Energy -2061.41615521 Eh
Nuclear Repulsion 2340.87654255 Eh
Electronic Energy -4402.29269776 Eh
One Electron Energy -7493.54579876 Eh
Two Electron Energy 3091.25310100 Eh
Potential Energy -4117.27603214 Eh
Kinetic Energy 2055.85987693 Eh
Virial Ratio 2.00270265
Dispersion correction -0.019393333 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.92258 10.19958 0.27700
y -7.70096 8.29428 0.59332
z 7.20712 -7.75343 -0.54631
μ [Debye] 2.16756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41615521 Eh
Final Single Point Energy -2061.43554854
Nuclear Repulsion 2340.87654255 Eh
Dispersion correction -0.019393333 Eh

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