GENERAL INFO

Title: Sulfoxaflor_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352569
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 1.578204
S1 C12 1.763564
S1 O5 1.464934
S1 C9 1.833790
F2 C17 1.339532
F3 C17 1.327719
F4 C17 1.338320
N6 C18 1.311497
N7 C14 1.324412
N7 C16 1.322076
N8 C18 1.162724
C9 H19 1.094769
C9 C11 1.522202
C9 C10 1.498910
C10 C14 1.391874
C10 C13 1.388604
C11 H22 1.087455
C11 H21 1.087720
C11 H20 1.088955
C12 H24 1.086505
C12 H25 1.088136
C12 H23 1.088866
C13 C15 1.383104
C13 H26 1.082419
C14 H27 1.083125
C15 H28 1.081360
C15 C16 1.383910
C16 C17 1.505401

Solvation input

CPCM Dielectric -0.05760160Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1324.37175596 Eh
Nuclear Repulsion 1516.64532922 Eh
Electronic Energy -2841.01708518 Eh
One Electron Energy -4830.74050272 Eh
Two Electron Energy 1989.72341754 Eh
Potential Energy -2644.33136355 Eh
Kinetic Energy 1319.95960759 Eh
Virial Ratio 2.00334264
Dispersion correction -0.014737942 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.37505 25.11277 0.73771
y -7.32959 5.56429 -1.76530
z -7.91655 2.84153 -5.07501
μ [Debye] 13.78589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.37175596 Eh
Final Single Point Energy -1324.3864939
CPCM Dielectric -0.0576016 Eh
Nuclear Repulsion 1516.64532922 Eh
Dispersion correction -0.014737942 Eh

Report data Creative Commons License
This HTML file Creative Commons License