GENERAL INFO

Title: flusulfamide_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401617
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 1.720594
Cl2 C20 1.721813
S3 N11 1.678262
S3 O7 1.448570
S3 C13 1.768180
S3 O8 1.448337
F4 C22 1.334877
F5 C22 1.336768
F6 C22 1.333529
O9 N12 1.207922
O10 N12 1.208279
N11 H27 1.017650
N11 C16 1.407496
N12 C23 1.454407
C13 C17 1.384706
C13 C14 1.387945
C14 C15 1.385092
C14 H26 1.081163
C15 C22 1.503332
C15 C18 1.395035
C16 C21 1.390157
C16 C20 1.398874
C17 C19 1.382517
C17 H28 1.081183
C18 C19 1.385476
C19 H29 1.080744
C20 C24 1.380428
C21 C25 1.381119
C21 H30 1.079965
C23 C25 1.384527
C23 C24 1.384133
C24 H31 1.080279
C25 H32 1.079747

Solvation input

CPCM Dielectric -0.03631820Eh

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 -2528.20976936 Eh
Nuclear Repulsion 2971.94936585 Eh
Electronic Energy -5500.15913522 Eh
One Electron Energy -9393.85696358 Eh
Two Electron Energy 3893.69782836 Eh
Potential Energy -5049.83751313 Eh
Kinetic Energy 2521.62774377 Eh
Virial Ratio 2.00261023
Dispersion correction -0.022856757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.37831 -3.79681 -1.41850
y -18.62401 17.97233 -0.65169
z -0.29596 1.94358 1.64763
μ [Debye] 5.76909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.20976936 Eh
Final Single Point Energy -2528.23262612
CPCM Dielectric -0.0363182 Eh
Nuclear Repulsion 2971.94936585 Eh
Dispersion correction -0.022856757 Eh

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