GENERAL INFO

Title: flusulfamide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401668
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 1.720899
Cl2 C20 1.722816
S3 O7 1.447147
S3 C13 1.768381
S3 O8 1.446843
S3 N11 1.677529
F4 C22 1.333562
F5 C22 1.334780
F6 C22 1.336366
O9 N12 1.206939
O10 N12 1.207390
N11 H27 1.017273
N11 C16 1.406341
N12 C23 1.456231
C13 C14 1.387397
C13 C17 1.384533
C14 H26 1.081376
C14 C15 1.385616
C15 C18 1.395384
C15 C22 1.503772
C16 C21 1.390408
C16 C20 1.399120
C17 H28 1.081614
C17 C19 1.382291
C18 C19 1.385688
C19 H29 1.081041
C20 C24 1.380865
C21 C25 1.381199
C21 H30 1.080390
C23 C25 1.384794
C23 C24 1.384517
C24 H31 1.080494
C25 H32 1.080068

Solvation input

CPCM Dielectric -0.03058910Eh

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 -2528.21509352 Eh
Nuclear Repulsion 2951.52938441 Eh
Electronic Energy -5479.74447794 Eh
One Electron Energy -9353.20748207 Eh
Two Electron Energy 3873.46300413 Eh
Potential Energy -5049.83961474 Eh
Kinetic Energy 2521.62452122 Eh
Virial Ratio 2.00261362
Dispersion correction -0.022258549 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.88984 -4.33913 -1.44929
y -19.20851 18.56268 -0.64583
z -0.15212 1.73058 1.57847
μ [Debye] 5.68881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21509352 Eh
Final Single Point Energy -2528.23735207
CPCM Dielectric -0.0305891 Eh
Nuclear Repulsion 2951.52938441 Eh
Dispersion correction -0.022258549 Eh

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