GENERAL INFO

Title: pyrifenox_E_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213118
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 1.727901
Cl2 C16 1.723850
O3 C19 1.410683
O3 N4 1.358021
N4 C7 1.271210
N5 C18 1.325897
N5 C13 1.321185
C6 C7 1.511800
C6 C9 1.502240
C6 H20 1.092717
C6 H21 1.092553
C7 C8 1.482054
C8 C11 1.391571
C8 C10 1.390950
C9 C13 1.393452
C9 C12 1.386793
C10 C14 1.384760
C11 C15 1.382865
C11 H22 1.081520
C12 C17 1.385987
C12 H23 1.082644
C13 H24 1.087072
C14 C16 1.384269
C14 H25 1.080458
C15 C16 1.384988
C15 H26 1.080606
C17 C18 1.384937
C17 H27 1.081388
C18 H28 1.084316
C19 H31 1.092458
C19 H29 1.092062
C19 H30 1.088308

Total SCF energy

Value Units
Total Energy -1645.84512357 Eh
Nuclear Repulsion 1636.31232148 Eh
Electronic Energy -3282.15744505 Eh
One Electron Energy -5508.11759601 Eh
Two Electron Energy 2225.96015097 Eh
Potential Energy -3287.32679924 Eh
Kinetic Energy 1641.48167567 Eh
Virial Ratio 2.00265824
Dispersion correction -0.016127010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.26433 -19.51533 0.74900
y 1.69619 -1.77465 -0.07846
z -8.05088 8.39872 0.34784
μ [Debye] 2.10856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84512357 Eh
Final Single Point Energy -1645.86125058
Nuclear Repulsion 1636.31232148 Eh
Dispersion correction -0.016127010 Eh

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