GENERAL INFO

Title: pyrifenox_E_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212940
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 1.729832
Cl2 C16 1.727375
O3 C19 1.416067
O3 N4 1.358289
N4 C7 1.274684
N5 C18 1.329019
N5 C13 1.326893
C6 C7 1.507367
C6 C9 1.506215
C6 H21 1.091906
C6 H20 1.089754
C7 C8 1.478728
C8 C10 1.392908
C8 C11 1.392495
C9 C13 1.389427
C9 C12 1.389269
C10 C14 1.384352
C11 C15 1.384744
C11 H22 1.081548
C12 C17 1.385704
C12 H23 1.083771
C13 H24 1.084920
C14 C16 1.385317
C14 H25 1.080889
C15 C16 1.384716
C15 H26 1.080749
C17 C18 1.385003
C17 H27 1.081106
C18 H28 1.083424
C19 H31 1.091813
C19 H30 1.091778
C19 H29 1.087935

Solvation input

CPCM Dielectric -0.02190728Eh

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 -1645.85613319 Eh
Nuclear Repulsion 1589.94410291 Eh
Electronic Energy -3235.80023610 Eh
One Electron Energy -5415.45836678 Eh
Two Electron Energy 2179.65813068 Eh
Potential Energy -3287.30719222 Eh
Kinetic Energy 1641.45105903 Eh
Virial Ratio 2.00268365
Dispersion correction -0.015139021 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.60057 -20.38879 -0.78822
y 11.65203 -11.77311 -0.12108
z -13.95902 13.34869 -0.61033
μ [Debye] 2.55251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.85613319 Eh
Final Single Point Energy -1645.87127221
CPCM Dielectric -0.02190728 Eh
Nuclear Repulsion 1589.94410291 Eh
Dispersion correction -0.015139021 Eh

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