GENERAL INFO

Title: tetraconazole_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433315
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 1.733106
Cl2 C21 1.722755
F3 C17 1.357080
F4 C17 1.353878
F5 C22 1.346252
F6 C22 1.345997
O7 C13 1.429400
O7 C17 1.333345
N8 C20 1.340135
N8 N9 1.336398
N8 C12 1.439796
N9 C23 1.312547
N10 C23 1.347499
N10 C20 1.308544
C11 H24 1.093055
C11 C13 1.524022
C11 C12 1.539149
C11 C14 1.506843
C12 H25 1.089799
C12 H26 1.089333
C13 H27 1.093155
C13 H28 1.090393
C14 C16 1.393411
C14 C15 1.394266
C15 C18 1.385793
C16 C19 1.383415
C16 H29 1.081831
C17 C22 1.529590
C18 C21 1.383832
C18 H30 1.080632
C19 C21 1.384066
C19 H31 1.080540
C20 H32 1.079391
C22 H33 1.093184
C23 H34 1.078857

Total SCF energy

Value Units
Total Energy -2061.41754125 Eh
Nuclear Repulsion 2329.87797587 Eh
Electronic Energy -4391.29551711 Eh
One Electron Energy -7471.61786185 Eh
Two Electron Energy 3080.32234473 Eh
Potential Energy -4117.27680202 Eh
Kinetic Energy 2055.85926078 Eh
Virial Ratio 2.00270363
Dispersion correction -0.019099971 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.36607 9.57004 0.20397
y -6.89126 7.36943 0.47817
z 4.79049 -5.06449 -0.27400
μ [Debye] 1.49367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41754125 Eh
Final Single Point Energy -2061.43664122
Nuclear Repulsion 2329.87797587 Eh
Dispersion correction -0.019099971 Eh

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