GENERAL INFO

Title: tetraconazole_CONF77_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206229
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 1.728419
Cl2 C21 1.722343
F3 C17 1.348789
F4 C17 1.361674
F5 C22 1.347683
F6 C22 1.347226
O7 C13 1.426298
O7 C17 1.338822
N8 C12 1.439466
N8 C20 1.338107
N8 N9 1.333108
N9 C23 1.310052
N10 C23 1.350489
N10 C20 1.309125
C11 C12 1.533546
C11 C13 1.526668
C11 C14 1.510574
C11 H24 1.092939
C12 H25 1.091514
C12 H26 1.091135
C13 H28 1.094943
C13 H27 1.092175
C14 C15 1.395684
C14 C16 1.392632
C15 C18 1.385736
C16 C19 1.384166
C16 H29 1.082120
C17 C22 1.531124
C18 C21 1.383907
C18 H30 1.080628
C19 C21 1.383811
C19 H31 1.080676
C20 H32 1.079160
C22 H33 1.092950
C23 H34 1.078479

Total SCF energy

Value Units
Total Energy -2061.41493314 Eh
Nuclear Repulsion 2336.08611781 Eh
Electronic Energy -4397.50105095 Eh
One Electron Energy -7483.71264536 Eh
Two Electron Energy 3086.21159441 Eh
Potential Energy -4117.26356586 Eh
Kinetic Energy 2055.84863272 Eh
Virial Ratio 2.00270754
Dispersion correction -0.019129352 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.71981 11.22569 -1.49412
y -8.33910 9.10013 0.76103
z 8.34414 -7.57289 0.77125
μ [Debye] 4.69124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41493314 Eh
Final Single Point Energy -2061.43406249
Nuclear Repulsion 2336.08611781 Eh
Dispersion correction -0.019129352 Eh

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