GENERAL INFO

Title: flusulfamide_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401630
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 1.720154
Cl2 C20 1.727566
S3 O8 1.449407
S3 C13 1.767264
S3 O7 1.448693
S3 N11 1.669883
F4 C22 1.335379
F5 C22 1.332535
F6 C22 1.335738
O9 N12 1.209585
O10 N12 1.209818
N11 C16 1.388176
N11 H27 1.015805
N12 C23 1.448297
C13 C17 1.383339
C13 C14 1.386871
C14 H26 1.081439
C14 C15 1.383189
C15 C18 1.397149
C15 C22 1.502823
C16 C20 1.402383
C16 C21 1.395394
C17 H28 1.080561
C17 C19 1.384632
C18 C19 1.383792
C19 H29 1.080627
C20 C24 1.378243
C21 C25 1.379533
C21 H30 1.078853
C23 C24 1.385295
C23 C25 1.384741
C24 H31 1.080360
C25 H32 1.079701

Solvation input

CPCM Dielectric -0.03623630Eh

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 -2528.21323805 Eh
Nuclear Repulsion 2804.77640108 Eh
Electronic Energy -5332.98963913 Eh
One Electron Energy -9058.81469875 Eh
Two Electron Energy 3725.82505962 Eh
Potential Energy -5049.81369566 Eh
Kinetic Energy 2521.60045761 Eh
Virial Ratio 2.00262245
Dispersion correction -0.018585493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.34820 -11.81088 -0.46268
y -18.51625 18.54417 0.02792
z -7.30943 6.79953 -0.50990
μ [Debye] 1.75154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21323805 Eh
Final Single Point Energy -2528.23182354
CPCM Dielectric -0.0362363 Eh
Nuclear Repulsion 2804.77640108 Eh
Dispersion correction -0.018585493 Eh

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