GENERAL INFO

Title: tetraconazole_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206246
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 1.732192
Cl2 C21 1.723471
F3 C17 1.352636
F4 C17 1.361244
F5 C22 1.344941
F6 C22 1.347368
O7 C13 1.429248
O7 C17 1.332999
N8 C12 1.440408
N8 C20 1.343202
N8 N9 1.335594
N9 C23 1.310493
N10 C23 1.349607
N10 C20 1.308139
C11 C12 1.538148
C11 C13 1.522297
C11 C14 1.507210
C11 H24 1.093476
C12 H26 1.089951
C12 H25 1.088361
C13 H28 1.092845
C13 H27 1.092555
C14 C15 1.393591
C14 C16 1.391924
C15 C18 1.384926
C16 C19 1.383184
C16 H29 1.081927
C17 C22 1.529750
C18 C21 1.383470
C18 H30 1.080480
C19 C21 1.383513
C19 H31 1.080527
C20 H32 1.079524
C22 H33 1.093250
C23 H34 1.078543

Total SCF energy

Value Units
Total Energy -2061.41585350 Eh
Nuclear Repulsion 2332.76782428 Eh
Electronic Energy -4394.18367778 Eh
One Electron Energy -7477.10182316 Eh
Two Electron Energy 3082.91814538 Eh
Potential Energy -4117.26923326 Eh
Kinetic Energy 2055.85337977 Eh
Virial Ratio 2.00270568
Dispersion correction -0.019319439 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.72403 8.50022 0.77619
y -7.09077 7.57196 0.48120
z 3.93637 -3.89395 0.04242
μ [Debye] 2.32379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.4158535 Eh
Final Single Point Energy -2061.43517294
Nuclear Repulsion 2332.76782428 Eh
Dispersion correction -0.019319439 Eh

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