GENERAL INFO

Title: tetraconazole_CONF180_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/206324
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 1.734454
Cl2 C21 1.723497
F3 C17 1.356510
F4 C17 1.359055
F5 C22 1.346523
F6 C22 1.345270
O7 C13 1.425247
O7 C17 1.333218
N8 C12 1.438834
N8 C20 1.340458
N8 N9 1.337209
N9 C23 1.312059
N10 C23 1.347828
N10 C20 1.308178
C11 C12 1.539280
C11 C13 1.528377
C11 C14 1.506350
C11 H24 1.091907
C12 H26 1.090982
C12 H25 1.089841
C13 H28 1.093003
C13 H27 1.087417
C14 C15 1.393155
C14 C16 1.392173
C15 C18 1.385675
C16 C19 1.383257
C16 H29 1.081605
C17 C22 1.530530
C18 C21 1.383408
C18 H30 1.080492
C19 C21 1.384147
C19 H31 1.080473
C20 H32 1.079442
C22 H33 1.093684
C23 H34 1.078826

Total SCF energy

Value Units
Total Energy -2061.41430316 Eh
Nuclear Repulsion 2397.63140734 Eh
Electronic Energy -4459.04571050 Eh
One Electron Energy -7607.23434955 Eh
Two Electron Energy 3148.18863905 Eh
Potential Energy -4117.27399998 Eh
Kinetic Energy 2055.85969682 Eh
Virial Ratio 2.00270184
Dispersion correction -0.020180835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.60420 10.95098 0.34678
y -18.20104 17.92310 -0.27794
z 3.33442 -4.24784 -0.91342
μ [Debye] 2.58196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41430316 Eh
Final Single Point Energy -2061.434484
Nuclear Repulsion 2397.63140734 Eh
Dispersion correction -0.020180835 Eh

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