GENERAL INFO

Title: tetraconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206286
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 1.734595
Cl2 C21 1.723138
F3 C17 1.357112
F4 C17 1.359843
F5 C22 1.346119
F6 C22 1.344849
O7 C13 1.426520
O7 C17 1.331219
N8 C12 1.439000
N8 C20 1.340238
N8 N9 1.337096
N9 C23 1.312106
N10 C23 1.347454
N10 C20 1.308141
C11 C12 1.538889
C11 C13 1.528332
C11 C14 1.506742
C11 H24 1.091003
C12 H26 1.091277
C12 H25 1.089858
C13 H28 1.093357
C13 H27 1.088158
C14 C15 1.393199
C14 C16 1.392597
C15 C18 1.386039
C16 C19 1.382734
C16 H29 1.081556
C17 C22 1.529810
C18 C21 1.383021
C18 H30 1.080499
C19 C21 1.384484
C19 H31 1.080457
C20 H32 1.079382
C22 H33 1.093647
C23 H34 1.078734

Total SCF energy

Value Units
Total Energy -2061.41497844 Eh
Nuclear Repulsion 2390.43046797 Eh
Electronic Energy -4451.84544642 Eh
One Electron Energy -7592.88621934 Eh
Two Electron Energy 3141.04077292 Eh
Potential Energy -4117.27905522 Eh
Kinetic Energy 2055.86407677 Eh
Virial Ratio 2.00270003
Dispersion correction -0.019909715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.72364 11.09264 0.36900
y -18.23843 17.92131 -0.31713
z 2.66200 -3.57120 -0.90920
μ [Debye] 2.62110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41497844 Eh
Final Single Point Energy -2061.43488816
Nuclear Repulsion 2390.43046797 Eh
Dispersion correction -0.019909715 Eh

Report data Creative Commons License
This HTML file Creative Commons License