GENERAL INFO

Title: pyrifenox_E_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213074
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 1.721055
Cl2 C16 1.724922
O3 C19 1.410911
O3 N4 1.358836
N4 C7 1.267403
N5 C18 1.325072
N5 C13 1.321851
C6 C7 1.507788
C6 C9 1.505202
C6 H21 1.092818
C6 H20 1.088685
C7 C8 1.483013
C8 C10 1.392450
C8 C11 1.391023
C9 C13 1.392123
C9 C12 1.386911
C10 C14 1.387339
C11 C15 1.383331
C11 H22 1.082888
C12 C17 1.385079
C12 H23 1.083406
C13 H24 1.085694
C14 C16 1.383649
C14 H25 1.080504
C15 C16 1.385602
C15 H26 1.080604
C17 C18 1.385487
C17 H27 1.081170
C18 H28 1.084323
C19 H29 1.092222
C19 H30 1.091716
C19 H31 1.088359

Total SCF energy

Value Units
Total Energy -1645.84333139 Eh
Nuclear Repulsion 1641.86181290 Eh
Electronic Energy -3287.70514429 Eh
One Electron Energy -5519.27039437 Eh
Two Electron Energy 2231.56525008 Eh
Potential Energy -3287.33687360 Eh
Kinetic Energy 1641.49354220 Eh
Virial Ratio 2.00264990
Dispersion correction -0.016646096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.27508 -18.47796 -0.20288
y 2.97288 -3.47751 -0.50463
z -9.86682 8.94105 -0.92578
μ [Debye] 2.72918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84333139 Eh
Final Single Point Energy -1645.85997749
Nuclear Repulsion 1641.8618129 Eh
Dispersion correction -0.016646096 Eh

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