GENERAL INFO

Title: flusulfamide_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401636
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 1.720472
Cl2 C20 1.727344
S3 O8 1.449072
S3 C13 1.767605
S3 O7 1.448446
S3 N11 1.670941
F4 C22 1.332634
F5 C22 1.335377
F6 C22 1.335662
O9 N12 1.209705
O10 N12 1.209617
N11 C16 1.389996
N11 H27 1.016245
N12 C23 1.448345
C13 C17 1.383968
C13 C14 1.387490
C14 H26 1.081610
C14 C15 1.383477
C15 C18 1.397251
C15 C22 1.502856
C16 C20 1.402486
C16 C21 1.395600
C17 H28 1.080758
C17 C19 1.384236
C18 C19 1.383605
C19 H29 1.080697
C20 C24 1.378327
C21 C25 1.379372
C21 H30 1.078649
C23 C24 1.385307
C23 C25 1.384580
C24 H31 1.080569
C25 H32 1.079736

Solvation input

CPCM Dielectric -0.03578060Eh

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 -2528.21310934 Eh
Nuclear Repulsion 2802.12287584 Eh
Electronic Energy -5330.33598518 Eh
One Electron Energy -9053.53398725 Eh
Two Electron Energy 3723.19800207 Eh
Potential Energy -5049.80794414 Eh
Kinetic Energy 2521.59483480 Eh
Virial Ratio 2.00262464
Dispersion correction -0.018571680 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.03999 -12.44935 -0.40936
y -18.51456 18.58819 0.07363
z -7.97131 7.54476 -0.42654
μ [Debye] 1.51431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21310934 Eh
Final Single Point Energy -2528.23168102
CPCM Dielectric -0.0357806 Eh
Nuclear Repulsion 2802.12287584 Eh
Dispersion correction -0.018571680 Eh

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