GENERAL INFO

Title: penconazole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435287
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 1.735588
Cl2 C17 1.728562
N3 C16 1.334932
N3 C8 1.443869
N3 N4 1.334621
N4 C18 1.309419
N5 C18 1.346575
N5 C16 1.311846
C6 C7 1.532107
C6 C8 1.538750
C6 H19 1.093784
C6 C9 1.510308
C7 C10 1.524294
C7 H20 1.093788
C7 H21 1.091786
C8 H22 1.088846
C8 H23 1.089668
C9 C11 1.394920
C9 C12 1.393476
C10 H25 1.093680
C10 C13 1.520627
C10 H24 1.092636
C11 C14 1.386510
C12 C15 1.384515
C12 H26 1.081460
C13 H29 1.090644
C13 H27 1.091206
C13 H28 1.091514
C14 H30 1.081044
C14 C17 1.383649
C15 C17 1.383781
C15 H31 1.081090
C16 H32 1.078833
C18 H33 1.078868

Solvation input

CPCM Dielectric -0.01823997Eh

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 -1589.16599958 Eh
Nuclear Repulsion 1563.02266072 Eh
Electronic Energy -3152.18866031 Eh
One Electron Energy -5282.71309184 Eh
Two Electron Energy 2130.52443153 Eh
Potential Energy -3174.05669981 Eh
Kinetic Energy 1584.89070023 Eh
Virial Ratio 2.00269754
Dispersion correction -0.017603841 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.63094 31.75075 -0.88019
y 4.15672 -3.25351 0.90321
z -13.21922 13.88556 0.66634
μ [Debye] 3.62555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.16599958 Eh
Final Single Point Energy -1589.18360342
CPCM Dielectric -0.01823997 Eh
Nuclear Repulsion 1563.02266072 Eh
Dispersion correction -0.017603841 Eh

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