GENERAL INFO

Title: penconazole_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435296
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 1.735614
Cl2 C17 1.728744
N3 C16 1.334699
N3 N4 1.334195
N3 C8 1.445227
N4 C18 1.309013
N5 C16 1.311411
N5 C18 1.346883
C6 C9 1.510552
C6 C8 1.536728
C6 H19 1.091504
C6 C7 1.531211
C7 H20 1.093756
C7 H21 1.092804
C7 C10 1.526287
C8 H23 1.089622
C8 H22 1.090204
C9 C11 1.393130
C9 C12 1.394837
C10 C13 1.522339
C10 H24 1.093729
C10 H25 1.092855
C11 C14 1.388139
C12 C15 1.383148
C12 H26 1.082759
C13 H28 1.090892
C13 H29 1.091381
C13 H27 1.092455
C14 C17 1.382502
C14 H30 1.081140
C15 C17 1.385023
C15 H31 1.081163
C16 H32 1.079329
C18 H33 1.079053

Solvation input

CPCM Dielectric -0.01942849Eh

Parameters:
Epsilon 9.8629
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 -1589.16573435 Eh
Nuclear Repulsion 1532.28929123 Eh
Electronic Energy -3121.45502558 Eh
One Electron Energy -5220.95043750 Eh
Two Electron Energy 2099.49541192 Eh
Potential Energy -3174.04496851 Eh
Kinetic Energy 1584.87923416 Eh
Virial Ratio 2.00270462
Dispersion correction -0.017108228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.65718 24.32993 0.67274
y -4.12706 4.92824 0.80118
z -9.91834 9.61419 -0.30415
μ [Debye] 2.76925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.16573435 Eh
Final Single Point Energy -1589.18284258
CPCM Dielectric -0.01942849 Eh
Nuclear Repulsion 1532.28929123 Eh
Dispersion correction -0.017108228 Eh

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