GENERAL INFO

Title: Sulfuryl-fluoride_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351601
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: F2O2S
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 O4 1.420856
S1 O5 1.420858
S1 F2 1.564084
S1 F3 1.564091

Solvation input

CPCM Dielectric -0.00287784Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
O 1.5200

Total SCF energy

Value Units
Total Energy -748.38949117 Eh
Nuclear Repulsion 287.82740750 Eh
Electronic Energy -1036.21689867 Eh
One Electron Energy -1605.52759047 Eh
Two Electron Energy 569.31069180 Eh
Potential Energy -1494.70185251 Eh
Kinetic Energy 746.31236133 Eh
Virial Ratio 2.00278319
Dispersion correction -0.000346941 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63456 -2.13900 -0.50444
y -0.00029 0.00039 0.00010
z -0.00142 0.00179 0.00037
μ [Debye] 1.28220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -748.38949117 Eh
Final Single Point Energy -748.38983812
CPCM Dielectric -0.00287784 Eh
Nuclear Repulsion 287.8274075 Eh
Dispersion correction -0.000346941 Eh

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