GENERAL INFO

Title: tetraconazole_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/205999
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 1.734089
Cl2 C21 1.727809
F3 C17 1.360760
F4 C17 1.355342
F5 C22 1.351763
F6 C22 1.351325
O7 C13 1.433308
O7 C17 1.331659
N8 C12 1.444278
N8 N9 1.335407
N8 C20 1.332068
N9 C23 1.308096
N10 C23 1.344933
N10 C20 1.311120
C11 C12 1.531686
C11 C13 1.520878
C11 C14 1.509717
C11 H24 1.091128
C12 H26 1.089440
C12 H25 1.088174
C13 H27 1.092170
C13 H28 1.091216
C14 C16 1.394913
C14 C15 1.394656
C15 C18 1.386943
C16 C19 1.384015
C16 H29 1.081243
C17 C22 1.527618
C18 C21 1.382745
C18 H30 1.080918
C19 C21 1.384046
C19 H31 1.080792
C20 H32 1.078040
C22 H33 1.090402
C23 H34 1.078627

Solvation input

CPCM Dielectric -0.02842459Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2061.43200024 Eh
Nuclear Repulsion 2349.71179298 Eh
Electronic Energy -4411.14379322 Eh
One Electron Energy -7511.00585354 Eh
Two Electron Energy 3099.86206032 Eh
Potential Energy -4117.30995806 Eh
Kinetic Energy 2055.87795782 Eh
Virial Ratio 2.00270154
Dispersion correction -0.018874153 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.90290 7.25268 0.34978
y -13.29734 13.97875 0.68141
z 4.17753 -3.51174 0.66579
μ [Debye] 2.57956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.43200024 Eh
Final Single Point Energy -2061.45087439
CPCM Dielectric -0.02842459 Eh
Nuclear Repulsion 2349.71179298 Eh
Dispersion correction -0.018874153 Eh

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