GENERAL INFO

Title: flusulfamide_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401638
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 1.720839
Cl2 C20 1.727509
S3 O7 1.447903
S3 C13 1.767618
S3 O8 1.448715
S3 N11 1.670755
F4 C22 1.333981
F5 C22 1.336898
F6 C22 1.335895
O9 N12 1.209794
O10 N12 1.209386
N11 C16 1.390750
N11 H27 1.016368
N12 C23 1.448549
C13 C14 1.387334
C13 C17 1.384805
C14 H26 1.081379
C14 C15 1.383939
C15 C18 1.397129
C15 C22 1.503338
C16 C21 1.395212
C16 C20 1.402824
C17 H28 1.080817
C17 C19 1.384178
C18 C19 1.384084
C19 H29 1.080764
C20 C24 1.378188
C21 C25 1.379928
C21 H30 1.078576
C23 C24 1.385524
C23 C25 1.384496
C24 H31 1.080500
C25 H32 1.079846

Solvation input

CPCM Dielectric -0.03552213Eh

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 -2528.21299663 Eh
Nuclear Repulsion 2796.38640924 Eh
Electronic Energy -5324.59940587 Eh
One Electron Energy -9042.05528897 Eh
Two Electron Energy 3717.45588311 Eh
Potential Energy -5049.79651090 Eh
Kinetic Energy 2521.58351427 Eh
Virial Ratio 2.00262909
Dispersion correction -0.018524243 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.20340 -13.52357 -0.32017
y -18.52414 18.67332 0.14918
z -7.62798 7.22900 -0.39898
μ [Debye] 1.35444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21299663 Eh
Final Single Point Energy -2528.23152087
CPCM Dielectric -0.03552213 Eh
Nuclear Repulsion 2796.38640924 Eh
Dispersion correction -0.018524243 Eh

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