GENERAL INFO

Title: tetraconazole_CONF280_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206290
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 1.731273
Cl2 C21 1.723482
F3 C17 1.354554
F4 C17 1.352930
F5 C22 1.343735
F6 C22 1.351900
O7 C13 1.430980
O7 C17 1.336052
N8 C12 1.438901
N8 C20 1.340125
N8 N9 1.334245
N9 C23 1.311157
N10 C23 1.348481
N10 C20 1.307782
C11 C12 1.530511
C11 C13 1.522214
C11 C14 1.509555
C11 H24 1.092447
C12 H25 1.091241
C12 H26 1.089585
C13 H27 1.092669
C13 H28 1.090798
C14 C15 1.393472
C14 C16 1.393210
C15 C18 1.386725
C16 C19 1.382846
C16 H29 1.081585
C17 C22 1.529919
C18 C21 1.382490
C18 H30 1.080461
C19 C21 1.384499
C19 H31 1.080661
C20 H32 1.079313
C22 H33 1.092526
C23 H34 1.078588

Total SCF energy

Value Units
Total Energy -2061.41577276 Eh
Nuclear Repulsion 2355.83196456 Eh
Electronic Energy -4417.24773732 Eh
One Electron Energy -7523.17055330 Eh
Two Electron Energy 3105.92281598 Eh
Potential Energy -4117.27730358 Eh
Kinetic Energy 2055.86153081 Eh
Virial Ratio 2.00270166
Dispersion correction -0.019429325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.13967 8.91588 0.77622
y -10.43986 11.13968 0.69982
z 1.51782 -1.91723 -0.39940
μ [Debye] 2.84385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41577276 Eh
Final Single Point Energy -2061.43520209
Nuclear Repulsion 2355.83196456 Eh
Dispersion correction -0.019429325 Eh

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