GENERAL INFO

Title: tetraconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433347
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 1.734679
Cl2 C21 1.723423
F3 C17 1.356733
F4 C17 1.359569
F5 C22 1.346243
F6 C22 1.345374
O7 C13 1.425837
O7 C17 1.331817
N8 C12 1.438970
N8 N9 1.336918
N8 C20 1.340478
N9 C23 1.312053
N10 C23 1.347627
N10 C20 1.308205
C11 C12 1.539376
C11 H24 1.091026
C11 C13 1.529116
C11 C14 1.506369
C12 H26 1.091182
C12 H25 1.089903
C13 H28 1.093124
C13 H27 1.087819
C14 C16 1.392579
C14 C15 1.393129
C15 C18 1.385920
C16 C19 1.382892
C16 H29 1.081525
C17 C22 1.530190
C18 C21 1.383157
C18 H30 1.080450
C19 C21 1.384278
C19 H31 1.080421
C20 H32 1.079355
C22 H33 1.093774
C23 H34 1.078635

Total SCF energy

Value Units
Total Energy -2061.41455139 Eh
Nuclear Repulsion 2397.74674588 Eh
Electronic Energy -4459.16129727 Eh
One Electron Energy -7607.50857342 Eh
Two Electron Energy 3148.34727615 Eh
Potential Energy -4117.27655590 Eh
Kinetic Energy 2055.86200451 Eh
Virial Ratio 2.00270084
Dispersion correction -0.020132671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.54294 10.89826 0.35532
y -18.28383 17.98166 -0.30217
z 2.90506 -3.83283 -0.92777
μ [Debye] 2.63946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41455139 Eh
Final Single Point Energy -2061.43468406
Nuclear Repulsion 2397.74674588 Eh
Dispersion correction -0.020132671 Eh

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