GENERAL INFO

Title: pyrifenox_E_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212986
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 1.730447
Cl2 C16 1.727658
O3 C19 1.416617
O3 N4 1.362347
N4 C7 1.272950
N5 C18 1.328805
N5 C13 1.327200
C6 C7 1.507665
C6 C9 1.503896
C6 H20 1.091381
C6 H21 1.088185
C7 C8 1.483208
C8 C11 1.391685
C8 C10 1.390608
C9 C13 1.389611
C9 C12 1.388818
C10 C14 1.385470
C11 C15 1.383787
C11 H22 1.081686
C12 C17 1.384960
C12 H23 1.083284
C13 H24 1.085544
C14 C16 1.384628
C14 H25 1.080771
C15 C16 1.384927
C15 H26 1.080659
C17 C18 1.385206
C17 H27 1.081004
C18 H28 1.083363
C19 H31 1.091787
C19 H29 1.091720
C19 H30 1.087783

Solvation input

CPCM Dielectric -0.02105817Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1645.85511187 Eh
Nuclear Repulsion 1625.82466052 Eh
Electronic Energy -3271.67977239 Eh
One Electron Energy -5487.25632092 Eh
Two Electron Energy 2215.57654854 Eh
Potential Energy -3287.31155688 Eh
Kinetic Energy 1641.45644501 Eh
Virial Ratio 2.00267973
Dispersion correction -0.016222796 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.87707 -18.92979 -0.05273
y 5.16752 -5.08660 0.08092
z -10.36101 10.84553 0.48453
μ [Debye] 1.25580

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.85511187 Eh
Final Single Point Energy -1645.87133466
CPCM Dielectric -0.02105817 Eh
Nuclear Repulsion 1625.82466052 Eh
Dispersion correction -0.016222796 Eh

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