GENERAL INFO

Title: penconazole_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435304
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 1.733202
Cl2 C17 1.728775
N3 C16 1.335119
N3 N4 1.333527
N3 C8 1.443009
N4 C18 1.308518
N5 C18 1.347580
N5 C16 1.311545
C6 C7 1.536221
C6 C8 1.535061
C6 H19 1.091402
C6 C9 1.508962
C7 H20 1.093366
C7 C10 1.528117
C7 H21 1.094115
C8 H22 1.090623
C8 H23 1.089342
C9 C12 1.394749
C9 C11 1.393406
C10 H24 1.092708
C10 C13 1.522127
C10 H25 1.093900
C11 C14 1.388341
C12 C15 1.383274
C12 H26 1.082705
C13 H29 1.091947
C13 H28 1.090923
C13 H27 1.091420
C14 C17 1.382382
C14 H30 1.081178
C15 C17 1.385065
C15 H31 1.081252
C16 H32 1.079167
C18 H33 1.079087

Solvation input

CPCM Dielectric -0.02200526Eh

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 -1589.16503406 Eh
Nuclear Repulsion 1578.44541256 Eh
Electronic Energy -3167.61044663 Eh
One Electron Energy -5313.86240729 Eh
Two Electron Energy 2146.25196066 Eh
Potential Energy -3174.04726089 Eh
Kinetic Energy 1584.88222683 Eh
Virial Ratio 2.00270229
Dispersion correction -0.017877954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.92716 30.08994 -0.83722
y 9.13355 -7.41978 1.71377
z -10.05765 8.36409 -1.69356
μ [Debye] 6.48337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.16503406 Eh
Final Single Point Energy -1589.18291202
CPCM Dielectric -0.02200526 Eh
Nuclear Repulsion 1578.44541256 Eh
Dispersion correction -0.017877954 Eh

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