GENERAL INFO

Title: penconazole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435275
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 1.735305
Cl2 C17 1.728652
N3 C16 1.333095
N3 C8 1.444311
N3 N4 1.335810
N4 C18 1.308327
N5 C18 1.345560
N5 C16 1.310965
C6 C7 1.528784
C6 C8 1.537484
C6 H19 1.093046
C6 C9 1.509956
C7 C10 1.523136
C7 H21 1.093868
C7 H20 1.092563
C8 H23 1.089535
C8 H22 1.088886
C9 C12 1.393901
C9 C11 1.394002
C10 H25 1.093166
C10 H24 1.093989
C10 C13 1.520488
C11 C14 1.386951
C12 H26 1.082190
C12 C15 1.384043
C13 H27 1.091686
C13 H29 1.090698
C13 H28 1.091812
C14 C17 1.383167
C14 H30 1.080970
C15 C17 1.384092
C15 H31 1.080927
C16 H32 1.078985
C18 H33 1.078861

Solvation input

CPCM Dielectric -0.02129574Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1589.15673271 Eh
Nuclear Repulsion 1573.89622329 Eh
Electronic Energy -3163.05295600 Eh
One Electron Energy -5304.39684463 Eh
Two Electron Energy 2141.34388863 Eh
Potential Energy -3174.07408426 Eh
Kinetic Energy 1584.91735154 Eh
Virial Ratio 2.00267483
Dispersion correction -0.018085989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.19418 27.22568 -0.96850
y 4.66722 -3.95093 0.71629
z -13.50342 14.29849 0.79507
μ [Debye] 3.66866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.15673271 Eh
Final Single Point Energy -1589.1748187
CPCM Dielectric -0.02129574 Eh
Nuclear Repulsion 1573.89622329 Eh
Dispersion correction -0.018085989 Eh

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