GENERAL INFO

Title: pyrifenox_Z_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212881
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C14H12Cl2N2O
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 C10 1.730036
Cl2 C16 1.727324
O3 C19 1.414267
O3 N4 1.362108
N4 C7 1.268486
N5 C18 1.327895
N5 C13 1.325022
C6 C9 1.505658
C6 C7 1.503927
C6 H20 1.091922
C6 H21 1.090431
C7 C8 1.482197
C8 C11 1.391477
C8 C10 1.389483
C9 C13 1.391700
C9 C12 1.389740
C10 C14 1.385469
C11 C15 1.383810
C11 H22 1.082004
C12 C17 1.386361
C12 H23 1.083542
C13 H24 1.086195
C14 C16 1.384617
C14 H25 1.081415
C15 C16 1.385938
C15 H26 1.081018
C17 C18 1.385798
C17 H27 1.081606
C18 H28 1.084242
C19 H30 1.092796
C19 H29 1.092489
C19 H31 1.088594

Solvation input

CPCM Dielectric -0.01901029Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1645.86322329 Eh
Nuclear Repulsion 1616.23247862 Eh
Electronic Energy -3262.09570191 Eh
One Electron Energy -5468.01100721 Eh
Two Electron Energy 2205.91530530 Eh
Potential Energy -3287.31745966 Eh
Kinetic Energy 1641.45423637 Eh
Virial Ratio 2.00268602
Dispersion correction -0.015736622 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.11405 -20.75583 -0.64178
y -1.19929 1.47633 0.27704
z -6.92192 6.93283 0.01092
μ [Debye] 1.77698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.86322329 Eh
Final Single Point Energy -1645.87895992
CPCM Dielectric -0.01901029 Eh
Nuclear Repulsion 1616.23247862 Eh
Dispersion correction -0.015736622 Eh

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