GENERAL INFO

Title: tetraconazole_CONF106_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433346
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.735420
Cl2 C21 1.722861
F3 C17 1.349257
F4 C17 1.351364
F5 C22 1.349508
F6 C22 1.346309
O7 C17 1.343418
O7 C13 1.421296
N8 C12 1.442577
N8 C20 1.340922
N8 N9 1.337265
N9 C23 1.311399
N10 C23 1.348354
N10 C20 1.308179
C11 H24 1.094118
C11 C12 1.538364
C11 C14 1.510562
C11 C13 1.522690
C12 H25 1.087572
C12 H26 1.090264
C13 H27 1.091617
C13 H28 1.093949
C14 C15 1.394938
C14 C16 1.393908
C15 C18 1.385448
C16 C19 1.384053
C16 H29 1.080636
C17 C22 1.528888
C18 C21 1.383447
C18 H30 1.080551
C19 C21 1.384125
C19 H31 1.080720
C20 H32 1.080017
C22 H33 1.092813
C23 H34 1.078662

Total SCF energy

Value Units
Total Energy -2061.41575413 Eh
Nuclear Repulsion 2336.46495797 Eh
Electronic Energy -4397.88071210 Eh
One Electron Energy -7484.51724942 Eh
Two Electron Energy 3086.63653731 Eh
Potential Energy -4117.26574077 Eh
Kinetic Energy 2055.84998664 Eh
Virial Ratio 2.00270728
Dispersion correction -0.019121578 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.75426 6.68514 -1.06913
y -10.94969 11.35057 0.40088
z -0.85173 0.59129 -0.26044
μ [Debye] 2.97680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41575413 Eh
Final Single Point Energy -2061.43487571
Nuclear Repulsion 2336.46495797 Eh
Dispersion correction -0.019121578 Eh

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