GENERAL INFO

Title: flusulfamide_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401620
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 1.720447
Cl2 C20 1.723824
S3 N11 1.685573
S3 O7 1.448982
S3 C13 1.768282
S3 O8 1.448816
F4 C22 1.335420
F5 C22 1.336944
F6 C22 1.332818
O9 N12 1.208142
O10 N12 1.208501
N11 H27 1.017506
N11 C16 1.406765
N12 C23 1.453789
C13 C17 1.384856
C13 C14 1.386379
C14 H26 1.080075
C14 C15 1.383688
C15 C18 1.394867
C15 C22 1.502052
C16 C21 1.390624
C16 C20 1.399485
C17 H28 1.081559
C17 C19 1.383435
C18 C19 1.385561
C19 H29 1.080754
C20 C24 1.380153
C21 C25 1.381574
C21 H30 1.080029
C23 C24 1.384911
C23 C25 1.383901
C24 H31 1.080489
C25 H32 1.079660

Solvation input

CPCM Dielectric -0.03579808Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
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 -2528.20841967 Eh
Nuclear Repulsion 2984.42474607 Eh
Electronic Energy -5512.63316574 Eh
One Electron Energy -9418.64001957 Eh
Two Electron Energy 3906.00685382 Eh
Potential Energy -5049.82621824 Eh
Kinetic Energy 2521.61779857 Eh
Virial Ratio 2.00261365
Dispersion correction -0.023302071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.16912 -2.20223 -1.03311
y -16.42627 15.76347 -0.66280
z 1.33048 0.33236 1.66284
μ [Debye] 5.25338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.20841967 Eh
Final Single Point Energy -2528.23172174
CPCM Dielectric -0.03579808 Eh
Nuclear Repulsion 2984.42474607 Eh
Dispersion correction -0.023302071 Eh

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