GENERAL INFO

Title: tetraconazole_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/205972
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H11Cl2F4N3O
Calculation type: Single point
Method:

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 1.733693
Cl2 C21 1.728385
F3 C17 1.354685
F4 C17 1.361158
F5 C22 1.351157
F6 C22 1.351279
O7 C13 1.435534
O7 C17 1.333820
N8 C12 1.444352
N8 N9 1.335391
N8 C20 1.334300
N9 C23 1.307139
N10 C23 1.345781
N10 C20 1.310599
C11 C12 1.537589
C11 C13 1.522311
C11 C14 1.507015
C11 H24 1.092755
C12 H26 1.089013
C12 H25 1.087513
C13 H28 1.092137
C13 H27 1.091123
C14 C15 1.393745
C14 C16 1.392719
C15 C18 1.385493
C16 C19 1.384297
C16 H29 1.081931
C17 C22 1.527681
C18 C21 1.383802
C18 H30 1.080896
C19 C21 1.383260
C19 H31 1.080763
C20 H32 1.078434
C22 H33 1.090347
C23 H34 1.078613

Solvation input

CPCM Dielectric -0.02954408Eh

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 -2061.43141289 Eh
Nuclear Repulsion 2338.35019414 Eh
Electronic Energy -4399.78160703 Eh
One Electron Energy -7488.17017073 Eh
Two Electron Energy 3088.38856370 Eh
Potential Energy -4117.30160609 Eh
Kinetic Energy 2055.87019320 Eh
Virial Ratio 2.00270504
Dispersion correction -0.019587169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.65639 9.04263 1.38624
y -6.34684 6.87788 0.53103
z 4.72746 -4.53232 0.19513
μ [Debye] 3.80568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.43141289 Eh
CPCM Dielectric -0.02954408 Eh
Nuclear Repulsion 2338.35019414 Eh
Dispersion correction -0.019587169 Eh

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