GENERAL INFO

Title: penconazole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435327
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 1.734999
Cl2 C17 1.724221
N3 C16 1.340697
N3 C8 1.440422
N3 N4 1.336203
N4 C18 1.311883
N5 C18 1.348216
N5 C16 1.308494
C6 C7 1.529736
C6 C8 1.538712
C6 H19 1.093797
C6 C9 1.509540
C7 C10 1.523807
C7 H21 1.094554
C7 H20 1.092136
C8 H23 1.090736
C8 H22 1.090343
C9 C12 1.393239
C9 C11 1.393568
C10 H25 1.092859
C10 H24 1.094424
C10 C13 1.521692
C11 C14 1.386666
C12 H26 1.082049
C12 C15 1.383185
C13 H27 1.091022
C13 H29 1.089811
C13 H28 1.091091
C14 C17 1.383220
C14 H30 1.080595
C15 C17 1.384548
C15 H31 1.080608
C16 H32 1.079419
C18 H33 1.078786

Total SCF energy

Value Units
Total Energy -1589.14380855 Eh
Nuclear Repulsion 1571.00012554 Eh
Electronic Energy -3160.14393410 Eh
One Electron Energy -5298.69512436 Eh
Two Electron Energy 2138.55119027 Eh
Potential Energy -3174.03070701 Eh
Kinetic Energy 1584.88689846 Eh
Virial Ratio 2.00268594
Dispersion correction -0.017953305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.14367 27.48962 -0.65405
y 4.40647 -3.82563 0.58084
z -13.53218 14.02110 0.48893
μ [Debye] 2.54714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.14380855 Eh
Final Single Point Energy -1589.16176186
Nuclear Repulsion 1571.00012554 Eh
Dispersion correction -0.017953305 Eh

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