GENERAL INFO

Title: tetraconazole_CONF273_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433323
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 1.734566
Cl2 C21 1.723025
F3 C17 1.349933
F4 C17 1.359534
F5 C22 1.346319
F6 C22 1.346309
O7 C17 1.337025
O7 C13 1.428231
N8 N9 1.336894
N8 C20 1.340409
N8 C12 1.439109
N9 C23 1.312079
N10 C23 1.347729
N10 C20 1.308135
C11 C14 1.507960
C11 H24 1.092039
C11 C12 1.537918
C11 C13 1.525761
C12 H26 1.091124
C12 H25 1.089957
C13 H28 1.092785
C13 H27 1.088245
C14 C16 1.392671
C14 C15 1.393739
C15 C18 1.386183
C16 C19 1.383112
C16 H29 1.081730
C17 C22 1.530117
C18 C21 1.383326
C18 H30 1.080591
C19 C21 1.384527
C19 H31 1.080519
C20 H32 1.079369
C22 H33 1.092975
C23 H34 1.078723

Total SCF energy

Value Units
Total Energy -2061.41571303 Eh
Nuclear Repulsion 2357.30418715 Eh
Electronic Energy -4418.71990017 Eh
One Electron Energy -7526.16351698 Eh
Two Electron Energy 3107.44361681 Eh
Potential Energy -4117.27421937 Eh
Kinetic Energy 2055.85850635 Eh
Virial Ratio 2.00270311
Dispersion correction -0.019470524 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.50099 14.01288 -0.48811
y -16.47836 16.43184 -0.04653
z 3.01705 -3.75014 -0.73309
μ [Debye] 2.24174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.41571303 Eh
Final Single Point Energy -2061.43518355
Nuclear Repulsion 2357.30418715 Eh
Dispersion correction -0.019470524 Eh

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