GENERAL INFO

Title: penconazole_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435278
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 1.735956
Cl2 C17 1.729555
N3 N4 1.335605
N3 C16 1.333793
N3 C8 1.444806
N4 C18 1.307477
N5 C18 1.345799
N5 C16 1.311344
C6 C7 1.528632
C6 H19 1.093237
C6 C8 1.537077
C6 C9 1.510160
C7 C10 1.523732
C7 H20 1.094064
C7 H21 1.094281
C8 H22 1.089478
C8 H23 1.088006
C9 C12 1.393383
C9 C11 1.393297
C10 H25 1.092917
C10 H24 1.093869
C10 C13 1.520840
C11 C14 1.386789
C12 H26 1.082419
C12 C15 1.383627
C13 H28 1.091522
C13 H29 1.091623
C13 H27 1.090440
C14 C17 1.382991
C14 H30 1.080920
C15 C17 1.384099
C15 H31 1.080983
C16 H32 1.078660
C18 H33 1.078806

Solvation input

CPCM Dielectric -0.02418142Eh

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 -1589.15609767 Eh
Nuclear Repulsion 1572.39472599 Eh
Electronic Energy -3161.55082365 Eh
One Electron Energy -5301.78235571 Eh
Two Electron Energy 2140.23153205 Eh
Potential Energy -3174.07079808 Eh
Kinetic Energy 1584.91470041 Eh
Virial Ratio 2.00267610
Dispersion correction -0.017899942 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.61479 28.68313 -1.93166
y 4.06190 -3.27934 0.78256
z -11.83870 12.17833 0.33963
μ [Debye] 5.36738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.15609767 Eh
Final Single Point Energy -1589.17399761
CPCM Dielectric -0.02418142 Eh
Nuclear Repulsion 1572.39472599 Eh
Dispersion correction -0.017899942 Eh

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