GENERAL INFO

Title: penconazole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435265
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 1.735392
Cl2 C17 1.729102
N3 C16 1.332920
N3 C8 1.444515
N3 N4 1.336348
N4 C18 1.308420
N5 C16 1.311020
N5 C18 1.345088
C6 C7 1.531410
C6 C8 1.539235
C6 H19 1.093503
C6 C9 1.509383
C7 C10 1.523835
C7 H20 1.093808
C7 H21 1.092194
C8 H22 1.088229
C8 H23 1.089362
C9 C11 1.394295
C9 C12 1.393852
C10 H25 1.093889
C10 C13 1.520910
C10 H24 1.093019
C11 C14 1.386660
C12 C15 1.384296
C12 H26 1.081734
C13 H29 1.090500
C13 H27 1.091510
C13 H28 1.091577
C14 H30 1.080898
C14 C17 1.383417
C15 C17 1.383759
C15 H31 1.080867
C16 H32 1.078834
C18 H33 1.078746

Solvation input

CPCM Dielectric -0.02053549Eh

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 -1589.15589500 Eh
Nuclear Repulsion 1568.42839256 Eh
Electronic Energy -3157.58428757 Eh
One Electron Energy -5293.47268489 Eh
Two Electron Energy 2135.88839732 Eh
Potential Energy -3174.07149246 Eh
Kinetic Energy 1584.91559746 Eh
Virial Ratio 2.00267541
Dispersion correction -0.017864299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.61106 31.67958 -0.93149
y 4.32021 -3.39552 0.92469
z -13.15143 13.86740 0.71598
μ [Debye] 3.80025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.155895 Eh
Final Single Point Energy -1589.1737593
CPCM Dielectric -0.02053549 Eh
Nuclear Repulsion 1568.42839256 Eh
Dispersion correction -0.017864299 Eh

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