GENERAL INFO

Title: flusulfamide_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401637
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 1.720473
Cl2 C20 1.725564
S3 C13 1.769841
S3 O7 1.448512
S3 O8 1.449137
S3 N11 1.670174
F4 C22 1.332853
F5 C22 1.335764
F6 C22 1.335403
O9 N12 1.208416
O10 N12 1.208673
N11 C16 1.400291
N11 H27 1.016612
N12 C23 1.452311
C13 C14 1.383761
C13 C17 1.387025
C14 C15 1.386963
C14 H26 1.080523
C15 C18 1.393913
C15 C22 1.502745
C16 C20 1.399175
C16 C21 1.392088
C17 H28 1.082084
C17 C19 1.381222
C18 C19 1.386744
C19 H29 1.080905
C20 C24 1.379941
C21 C25 1.380365
C21 H30 1.079214
C23 C24 1.384608
C23 C25 1.384244
C24 H31 1.080594
C25 H32 1.079765

Solvation input

CPCM Dielectric -0.03563247Eh

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 -2528.21246493 Eh
Nuclear Repulsion 2846.32978282 Eh
Electronic Energy -5374.54224775 Eh
One Electron Energy -9142.35328362 Eh
Two Electron Energy 3767.81103587 Eh
Potential Energy -5049.82620700 Eh
Kinetic Energy 2521.61374208 Eh
Virial Ratio 2.00261687
Dispersion correction -0.019599626 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.04106 -7.13662 -1.09556
y -17.68658 17.09440 -0.59218
z 3.09212 -1.42218 1.66994
μ [Debye] 5.29501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21246493 Eh
Final Single Point Energy -2528.23206455
CPCM Dielectric -0.03563247 Eh
Nuclear Repulsion 2846.32978282 Eh
Dispersion correction -0.019599626 Eh

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