GENERAL INFO

Title: penconazole_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207546
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H15Cl2N3
Calculation type: Single point
Method:

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 1.727342
Cl2 C17 1.724324
N3 C8 1.439463
N3 C16 1.341222
N3 N4 1.335149
N4 C18 1.310447
N5 C18 1.349106
N5 C16 1.307962
C6 C8 1.536112
C6 C7 1.533937
C6 C9 1.509498
C6 H19 1.092339
C7 C10 1.525349
C7 H21 1.096002
C7 H20 1.093317
C8 H22 1.092137
C8 H23 1.088948
C9 C11 1.394136
C9 C12 1.394000
C10 C13 1.521727
C10 H25 1.093406
C10 H24 1.093084
C11 C14 1.388112
C12 C15 1.382978
C12 H26 1.082784
C13 H29 1.091188
C13 H27 1.091033
C13 H28 1.089667
C14 C17 1.382297
C14 H30 1.080554
C15 C17 1.385194
C15 H31 1.080803
C16 H32 1.079553
C18 H33 1.078639

Total SCF energy

Value Units
Total Energy -1589.14147907 Eh
Nuclear Repulsion 1569.96126804 Eh
Electronic Energy -3159.10274711 Eh
One Electron Energy -5296.74128515 Eh
Two Electron Energy 2137.63853804 Eh
Potential Energy -3174.03066536 Eh
Kinetic Energy 1584.88918629 Eh
Virial Ratio 2.00268302
Dispersion correction -0.017501735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.89378 32.16315 -0.73062
y 12.28045 -10.87961 1.40084
z -10.81909 9.99839 -0.82070
μ [Debye] 4.52533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.14147907 Eh
Nuclear Repulsion 1569.96126804 Eh
Dispersion correction -0.017501735 Eh

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