GENERAL INFO

Title: tetraconazole_CONF160_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206329
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 1.731835
Cl2 C21 1.723344
F3 C17 1.355252
F4 C17 1.353518
F5 C22 1.351114
F6 C22 1.345175
O7 C13 1.428882
O7 C17 1.333408
N8 C12 1.439367
N8 C20 1.341347
N8 N9 1.335271
N9 C23 1.311573
N10 C23 1.348669
N10 C20 1.308169
C11 C12 1.533062
C11 C13 1.522492
C11 C14 1.509593
C11 H24 1.091997
C12 H26 1.090036
C12 H25 1.088302
C13 H28 1.092413
C13 H27 1.092275
C14 C15 1.395006
C14 C16 1.393290
C15 C18 1.386081
C16 C19 1.383552
C16 H29 1.080976
C17 C22 1.529587
C18 C21 1.383030
C18 H30 1.080489
C19 C21 1.383946
C19 H31 1.080601
C20 H32 1.079383
C22 H33 1.092915
C23 H34 1.078672

Total SCF energy

Value Units
Total Energy -2061.41778272 Eh
Nuclear Repulsion 2353.98587009 Eh
Electronic Energy -4415.40365280 Eh
One Electron Energy -7519.56865332 Eh
Two Electron Energy 3104.16500052 Eh
Potential Energy -4117.27733729 Eh
Kinetic Energy 2055.85955457 Eh
Virial Ratio 2.00270360
Dispersion correction -0.019002872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.28972 7.51508 0.22536
y -12.67725 13.40535 0.72810
z 5.31691 -5.10604 0.21087
μ [Debye] 2.01008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41778272 Eh
Final Single Point Energy -2061.43678559
Nuclear Repulsion 2353.98587009 Eh
Dispersion correction -0.019002872 Eh

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