GENERAL INFO

Title: tetraconazole_CONF141_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433338
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 1.732979
Cl2 C21 1.723761
F3 C17 1.356238
F4 C17 1.356791
F5 C22 1.344855
F6 C22 1.349103
O7 C13 1.429298
O7 C17 1.331357
N8 C20 1.340965
N8 C12 1.441729
N8 N9 1.335639
N9 C23 1.311221
N10 C20 1.307567
N10 C23 1.347804
C11 C13 1.526915
C11 C14 1.508083
C11 H24 1.093559
C11 C12 1.535230
C12 H26 1.090804
C12 H25 1.088977
C13 H27 1.090099
C13 H28 1.091471
C14 C16 1.392285
C14 C15 1.393773
C15 C18 1.385336
C16 C19 1.383511
C16 H29 1.081005
C17 C22 1.529692
C18 C21 1.383487
C18 H30 1.080511
C19 C21 1.383768
C19 H31 1.080570
C20 H32 1.079299
C22 H33 1.093380
C23 H34 1.078403

Total SCF energy

Value Units
Total Energy -2061.41481671 Eh
Nuclear Repulsion 2370.77963491 Eh
Electronic Energy -4432.19445162 Eh
One Electron Energy -7553.50970497 Eh
Two Electron Energy 3121.31525334 Eh
Potential Energy -4117.27884787 Eh
Kinetic Energy 2055.86403115 Eh
Virial Ratio 2.00269998
Dispersion correction -0.019014924 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.14126 10.86899 -0.27227
y -16.69366 17.44899 0.75533
z 5.73910 -5.69473 0.04437
μ [Debye] 2.04392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41481671 Eh
Final Single Point Energy -2061.43383164
Nuclear Repulsion 2370.77963491 Eh
Dispersion correction -0.019014924 Eh

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