GENERAL INFO

Title: penconazole_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435311
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H15Cl2N3
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 C11 1.735285
Cl2 C17 1.724260
N3 C16 1.340709
N3 C8 1.440795
N3 N4 1.336471
N4 C18 1.311890
N5 C18 1.348121
N5 C16 1.308749
C6 C9 1.510213
C6 C8 1.538336
C6 C7 1.531392
C6 H19 1.092828
C7 C10 1.527219
C7 H21 1.090781
C7 H20 1.094277
C8 H23 1.090503
C8 H22 1.089483
C9 C11 1.395091
C9 C12 1.393241
C10 H24 1.092245
C10 C13 1.523100
C10 H25 1.092409
C11 C14 1.386072
C12 C15 1.383948
C12 H26 1.081123
C13 H27 1.091459
C13 H28 1.091377
C13 H29 1.089671
C14 H30 1.080590
C14 C17 1.383600
C15 H31 1.080644
C15 C17 1.383751
C16 H32 1.079427
C18 H33 1.078756

Total SCF energy

Value Units
Total Energy -1589.14264066 Eh
Nuclear Repulsion 1569.81192702 Eh
Electronic Energy -3158.95456768 Eh
One Electron Energy -5296.28337592 Eh
Two Electron Energy 2137.32880825 Eh
Potential Energy -3174.02526366 Eh
Kinetic Energy 1584.88262300 Eh
Virial Ratio 2.00268791
Dispersion correction -0.018193812 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.14567 30.59877 -0.54690
y 2.59037 -1.83408 0.75628
z -11.49374 11.74630 0.25256
μ [Debye] 2.45761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.14264066 Eh
Final Single Point Energy -1589.16083447
Nuclear Repulsion 1569.81192702 Eh
Dispersion correction -0.018193812 Eh

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