GENERAL INFO

Title: Sulfoxaflor_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352590
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
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
S1 N6 1.574623
S1 O5 1.462450
S1 C12 1.765632
S1 C9 1.832341
F2 C17 1.328779
F3 C17 1.336842
F4 C17 1.340216
N6 C18 1.311521
N7 C16 1.320812
N7 C14 1.321955
N8 C18 1.160146
C9 H19 1.094831
C9 C11 1.522041
C9 C10 1.497415
C10 C14 1.391425
C10 C13 1.390394
C11 H20 1.088618
C11 H22 1.089440
C11 H21 1.087879
C12 H25 1.087012
C12 H23 1.088435
C12 H24 1.089644
C13 H26 1.082010
C13 C15 1.383915
C14 H27 1.085202
C15 H28 1.081372
C15 C16 1.385814
C16 C17 1.506542

Solvation input

CPCM Dielectric -0.04510910Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1324.37487328 Eh
Nuclear Repulsion 1513.86790279 Eh
Electronic Energy -2838.24277607 Eh
One Electron Energy -4825.06972819 Eh
Two Electron Energy 1986.82695212 Eh
Potential Energy -2644.34076215 Eh
Kinetic Energy 1319.96588887 Eh
Virial Ratio 2.00334023
Dispersion correction -0.014681089 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.82278 25.46315 0.64037
y -5.44512 2.51267 -2.93244
z 4.97008 -4.66547 0.30461
μ [Debye] 7.66852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.37487328 Eh
Final Single Point Energy -1324.38955437
CPCM Dielectric -0.0451091 Eh
Nuclear Repulsion 1513.86790279 Eh
Dispersion correction -0.014681089 Eh

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