GENERAL INFO

Title: flusulfamide_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401677
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 1.716290
Cl2 C20 1.726360
S3 N11 1.693242
S3 O7 1.442432
S3 C13 1.774426
S3 O8 1.442504
F4 C22 1.334117
F5 C22 1.334496
F6 C22 1.330853
O9 N12 1.204744
O10 N12 1.205201
N11 H27 1.013735
N11 C16 1.400826
N12 C23 1.461824
C13 C17 1.384774
C13 C14 1.385387
C14 H26 1.079969
C14 C15 1.385839
C15 C22 1.506547
C15 C18 1.394670
C16 C21 1.392432
C16 C20 1.398646
C17 H28 1.081781
C17 C19 1.382112
C18 C19 1.387979
C19 H29 1.080722
C20 C24 1.380982
C21 C25 1.381462
C21 H30 1.079953
C23 C24 1.383779
C23 C25 1.384227
C24 H31 1.080178
C25 H32 1.079731

Total SCF energy

Value Units
Total Energy -2528.19631061 Eh
Nuclear Repulsion 2952.96328224 Eh
Electronic Energy -5481.15959285 Eh
One Electron Energy -9356.54132903 Eh
Two Electron Energy 3875.38173617 Eh
Potential Energy -5049.86193068 Eh
Kinetic Energy 2521.66562007 Eh
Virial Ratio 2.00258983
Dispersion correction -0.022228357 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.68992 -2.57543 -0.88551
y -16.91765 16.48405 -0.43360
z 0.59125 0.54448 1.13573
μ [Debye] 3.82286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.19631061 Eh
Final Single Point Energy -2528.21853897
Nuclear Repulsion 2952.96328224 Eh
Dispersion correction -0.022228357 Eh

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