GENERAL INFO

Title: tetraconazole_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206285
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 1.733049
Cl2 C21 1.722871
F3 C17 1.360453
F4 C17 1.355438
F5 C22 1.348078
F6 C22 1.344737
O7 C13 1.430017
O7 C17 1.330958
N8 C12 1.439976
N8 C20 1.340010
N8 N9 1.336249
N9 C23 1.312513
N10 C23 1.347332
N10 C20 1.308545
C11 C12 1.537756
C11 C13 1.528698
C11 C14 1.507358
C11 H24 1.091390
C12 H25 1.090194
C12 H26 1.089669
C13 H27 1.092435
C13 H28 1.087483
C14 C15 1.394623
C14 C16 1.393782
C15 C18 1.385780
C16 C19 1.383613
C16 H29 1.081784
C17 C22 1.529760
C18 C21 1.383743
C18 H30 1.080594
C19 C21 1.383904
C19 H31 1.080547
C20 H32 1.079372
C22 H33 1.093548
C23 H34 1.078786

Total SCF energy

Value Units
Total Energy -2061.41614322 Eh
Nuclear Repulsion 2340.46262367 Eh
Electronic Energy -4401.87876689 Eh
One Electron Energy -7492.71938087 Eh
Two Electron Energy 3090.84061397 Eh
Potential Energy -4117.27392001 Eh
Kinetic Energy 2055.85777679 Eh
Virial Ratio 2.00270367
Dispersion correction -0.019388576 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.13095 10.38897 0.25802
y -8.18665 8.79990 0.61324
z 6.54656 -7.07559 -0.52903
μ [Debye] 2.16055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41614322 Eh
Final Single Point Energy -2061.43553179
Nuclear Repulsion 2340.46262367 Eh
Dispersion correction -0.019388576 Eh

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