GENERAL INFO

Title: florpyrauxifen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377851
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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 C18 1.721277
Cl2 C20 1.721449
F3 C12 1.336771
F4 C13 1.337286
O5 C16 1.342328
O5 C22 1.427609
O6 H30 0.969337
O6 C21 1.321342
O7 C21 1.203981
N8 C11 1.324828
N8 C17 1.324227
N9 H26 1.005177
N9 H25 1.005327
N9 C15 1.343333
C10 C14 1.391923
C10 C12 1.383753
C10 C11 1.476901
C11 C13 1.376480
C12 C16 1.390996
C13 C15 1.396074
C14 C19 1.382365
C14 H23 1.081401
C15 C18 1.407658
C16 C20 1.392334
C17 C21 1.497061
C17 C18 1.391942
C19 H24 1.080879
C19 C20 1.386499
C22 H27 1.088749
C22 H28 1.091224
C22 H29 1.090018

Solvation input

CPCM Dielectric -0.03030267Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1955.61084622 Eh
Nuclear Repulsion 2075.08946559 Eh
Electronic Energy -4030.70031181 Eh
One Electron Energy -6816.71007777 Eh
Two Electron Energy 2786.00976595 Eh
Potential Energy -3905.99150701 Eh
Kinetic Energy 1950.38066079 Eh
Virial Ratio 2.00268162
Dispersion correction -0.014017228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.22221 5.34590 0.12369
y -2.96824 1.24106 -1.72718
z 0.69265 0.02477 0.71742
μ [Debye] 4.76419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1955.61084622 Eh
Final Single Point Energy -1955.62486345
CPCM Dielectric -0.03030267 Eh
Nuclear Repulsion 2075.08946559 Eh
Dispersion correction -0.014017228 Eh

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