GENERAL INFO

Title: tetraconazole_CONF612_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206240
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 1.732508
Cl2 C21 1.722370
F3 C17 1.350514
F4 C17 1.353290
F5 C22 1.345507
F6 C22 1.347303
O7 C13 1.426141
O7 C17 1.340538
N8 C12 1.439502
N8 C20 1.340718
N8 N9 1.337353
N9 C23 1.312028
N10 C23 1.348096
N10 C20 1.308297
C11 C12 1.538096
C11 C13 1.523361
C11 C14 1.507446
C11 H24 1.092759
C12 H25 1.090281
C12 H26 1.088717
C13 H27 1.093264
C13 H28 1.089935
C14 C15 1.394937
C14 C16 1.393646
C15 C18 1.385656
C16 C19 1.383729
C16 H29 1.081902
C17 C22 1.530219
C18 C21 1.383931
C18 H30 1.080591
C19 C21 1.383865
C19 H31 1.080516
C20 H32 1.079338
C22 H33 1.093284
C23 H34 1.078786

Total SCF energy

Value Units
Total Energy -2061.41717018 Eh
Nuclear Repulsion 2318.20499433 Eh
Electronic Energy -4379.62216451 Eh
One Electron Energy -7447.97157645 Eh
Two Electron Energy 3068.34941195 Eh
Potential Energy -4117.27171096 Eh
Kinetic Energy 2055.85454078 Eh
Virial Ratio 2.00270575
Dispersion correction -0.018985806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.12165 11.47835 -0.64329
y -8.42296 8.41634 -0.00662
z 4.38744 -4.96682 -0.57938
μ [Debye] 2.20060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41717018 Eh
Final Single Point Energy -2061.43615598
Nuclear Repulsion 2318.20499433 Eh
Dispersion correction -0.018985806 Eh

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