GENERAL INFO

Title: Sulfoxaflor_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352573
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 O5 1.464380
S1 N6 1.576794
S1 C12 1.763220
S1 C9 1.835534
F2 C17 1.338335
F3 C17 1.333808
F4 C17 1.334606
N6 C18 1.311202
N7 C14 1.320718
N7 C16 1.325112
N8 C18 1.162969
C9 H19 1.094616
C9 C11 1.521249
C9 C10 1.497214
C10 C14 1.392595
C10 C13 1.387623
C11 H21 1.088161
C11 H22 1.087292
C11 H20 1.089206
C12 H25 1.086904
C12 H23 1.088002
C12 H24 1.089190
C13 H26 1.082145
C13 C15 1.385856
C14 H27 1.084546
C15 H28 1.080266
C15 C16 1.381975
C16 C17 1.503041

Solvation input

CPCM Dielectric -0.05226780Eh

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 -1324.37313420 Eh
Nuclear Repulsion 1518.98360380 Eh
Electronic Energy -2843.35673800 Eh
One Electron Energy -4835.35179537 Eh
Two Electron Energy 1991.99505736 Eh
Potential Energy -2644.33802700 Eh
Kinetic Energy 1319.96489279 Eh
Virial Ratio 2.00333967
Dispersion correction -0.014728739 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.03885 25.38682 0.34798
y -6.54320 3.34390 -3.19930
z 4.88496 -4.78924 0.09573
μ [Debye] 8.18356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.3731342 Eh
Final Single Point Energy -1324.38786294
CPCM Dielectric -0.0522678 Eh
Nuclear Repulsion 1518.9836038 Eh
Dispersion correction -0.014728739 Eh

Report data Creative Commons License
This HTML file Creative Commons License