GENERAL INFO

Title: tetraconazole_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206239
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 1.734388
Cl2 C21 1.723457
F3 C17 1.356223
F4 C17 1.359264
F5 C22 1.346372
F6 C22 1.345120
O7 C13 1.425435
O7 C17 1.333116
N8 C12 1.438757
N8 C20 1.340578
N8 N9 1.336974
N9 C23 1.312046
N10 C23 1.347655
N10 C20 1.308092
C11 C12 1.539267
C11 C13 1.528398
C11 C14 1.506321
C11 H24 1.091725
C12 H26 1.091137
C12 H25 1.089903
C13 H28 1.093051
C13 H27 1.087495
C14 C15 1.393293
C14 C16 1.392292
C15 C18 1.385744
C16 C19 1.383191
C16 H29 1.081625
C17 C22 1.530809
C18 C21 1.383414
C18 H30 1.080557
C19 C21 1.384227
C19 H31 1.080491
C20 H32 1.079361
C22 H33 1.093677
C23 H34 1.078692

Total SCF energy

Value Units
Total Energy -2061.41432588 Eh
Nuclear Repulsion 2398.01529015 Eh
Electronic Energy -4459.42961603 Eh
One Electron Energy -7608.00515053 Eh
Two Electron Energy 3148.57553450 Eh
Potential Energy -4117.27477099 Eh
Kinetic Energy 2055.86044511 Eh
Virial Ratio 2.00270149
Dispersion correction -0.020186723 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.57700 10.92213 0.34513
y -18.23604 17.96043 -0.27561
z 3.28629 -4.20274 -0.91645
μ [Debye] 2.58584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41432588 Eh
Final Single Point Energy -2061.43451261
Nuclear Repulsion 2398.01529015 Eh
Dispersion correction -0.020186723 Eh

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