GENERAL INFO

Title: flusulfamide_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401648
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H7Cl2F3N2O4S
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 1.720510
Cl2 C20 1.724096
S3 N11 1.681876
S3 O7 1.447343
S3 C13 1.771120
S3 O8 1.447584
F4 C22 1.336873
F5 C22 1.333516
F6 C22 1.334654
O9 N12 1.206927
O10 N12 1.207322
N11 H27 1.016611
N11 C16 1.404979
N12 C23 1.455098
C13 C17 1.384995
C13 C14 1.386261
C14 H26 1.080276
C14 C15 1.385245
C15 C22 1.503729
C15 C18 1.394981
C16 C21 1.391196
C16 C20 1.399332
C17 H28 1.081946
C17 C19 1.383009
C18 C19 1.386267
C19 H29 1.081037
C20 C24 1.380435
C21 C25 1.381631
C21 H30 1.080294
C23 C24 1.384871
C23 C25 1.384140
C24 H31 1.080689
C25 H32 1.080048

Solvation input

CPCM Dielectric -0.03004523Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
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 -2528.21443611 Eh
Nuclear Repulsion 2961.92319164 Eh
Electronic Energy -5490.13762776 Eh
One Electron Energy -9373.83391768 Eh
Two Electron Energy 3883.69628992 Eh
Potential Energy -5049.82527352 Eh
Kinetic Energy 2521.61083741 Eh
Virial Ratio 2.00261880
Dispersion correction -0.022553357 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.55822 -2.56799 -1.00977
y -16.94676 16.20007 -0.74669
z 0.61994 0.98064 1.60058
μ [Debye] 5.17120

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21443611 Eh
Final Single Point Energy -2528.23698947
CPCM Dielectric -0.03004523 Eh
Nuclear Repulsion 2961.92319164 Eh
Dispersion correction -0.022553357 Eh

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