GENERAL INFO

Title: flusulfamide_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401618
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 1.720601
Cl2 C20 1.723571
S3 O7 1.449015
S3 O8 1.448932
S3 C13 1.770803
S3 N11 1.671348
F4 C22 1.332722
F5 C22 1.336212
F6 C22 1.335167
O9 N12 1.207999
O10 N12 1.208480
N11 C16 1.404387
N11 H27 1.016877
N12 C23 1.454254
C13 C14 1.385752
C13 C17 1.386000
C14 C15 1.386178
C14 H26 1.080568
C15 C18 1.394368
C15 C22 1.502987
C16 C21 1.390455
C16 C20 1.398460
C17 H28 1.081641
C17 C19 1.382055
C18 C19 1.386125
C19 H29 1.080828
C20 C24 1.380181
C21 C25 1.381033
C21 H30 1.079954
C23 C24 1.384281
C23 C25 1.384553
C24 H31 1.080437
C25 H32 1.079753

Solvation input

CPCM Dielectric -0.03622036Eh

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 -2528.21204959 Eh
Nuclear Repulsion 2890.36022135 Eh
Electronic Energy -5418.57227094 Eh
One Electron Energy -9230.57950199 Eh
Two Electron Energy 3812.00723105 Eh
Potential Energy -5049.83015896 Eh
Kinetic Energy 2521.61810937 Eh
Virial Ratio 2.00261496
Dispersion correction -0.020582725 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.54308 -5.40120 -0.85812
y -18.33376 17.40809 -0.92567
z 1.20628 -2.95938 -1.75310
μ [Debye] 5.49088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21204959 Eh
Final Single Point Energy -2528.23263231
CPCM Dielectric -0.03622036 Eh
Nuclear Repulsion 2890.36022135 Eh
Dispersion correction -0.020582725 Eh

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