GENERAL INFO

Title: flusulfamide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401693
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 1.716931
Cl2 C20 1.723932
S3 O7 1.442227
S3 C13 1.772691
S3 O8 1.442110
S3 N11 1.688226
F4 C22 1.334892
F5 C22 1.331077
F6 C22 1.333377
O9 N12 1.204405
O10 N12 1.204929
N11 H27 1.014087
N11 C16 1.402674
N12 C23 1.462873
C13 C14 1.386576
C13 C17 1.384435
C14 H26 1.080970
C14 C15 1.385937
C15 C18 1.395144
C15 C22 1.506215
C16 C21 1.391282
C16 C20 1.398500
C17 H28 1.081474
C17 C19 1.381996
C18 C19 1.386954
C19 H29 1.080689
C20 C24 1.381664
C21 C25 1.381076
C21 H30 1.079772
C23 C25 1.384698
C23 C24 1.383335
C24 H31 1.080050
C25 H32 1.079597

Total SCF energy

Value Units
Total Energy -2528.19645377 Eh
Nuclear Repulsion 2940.88885757 Eh
Electronic Energy -5469.08531134 Eh
One Electron Energy -9332.55161233 Eh
Two Electron Energy 3863.46630099 Eh
Potential Energy -5049.87598234 Eh
Kinetic Energy 2521.67952857 Eh
Virial Ratio 2.00258436
Dispersion correction -0.021945436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.11833 -4.29112 -1.17279
y -19.19533 18.81821 -0.37713
z -0.11324 1.20866 1.09542
μ [Debye] 4.19019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.19645377 Eh
Final Single Point Energy -2528.21839921
Nuclear Repulsion 2940.88885757 Eh
Dispersion correction -0.021945436 Eh

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