GENERAL INFO

Title: flusulfamide_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401658
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 1.720937
Cl2 C20 1.724058
S3 O7 1.447673
S3 O8 1.447948
S3 C13 1.771793
S3 N11 1.670287
F4 C22 1.335936
F5 C22 1.334495
F6 C22 1.333274
O9 N12 1.206872
O10 N12 1.207560
N11 C16 1.403052
N11 H27 1.017004
N12 C23 1.455761
C13 C14 1.385476
C13 C17 1.385841
C14 C15 1.386601
C14 H26 1.080731
C15 C18 1.394618
C15 C22 1.503707
C16 C21 1.390754
C16 C20 1.398639
C17 H28 1.081917
C17 C19 1.382339
C18 C19 1.386567
C19 H29 1.081117
C20 C24 1.380447
C21 C25 1.381425
C21 H30 1.080377
C23 C24 1.384317
C23 C25 1.384829
C24 H31 1.080572
C25 H32 1.079909

Solvation input

CPCM Dielectric -0.03037415Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2528.21743922 Eh
Nuclear Repulsion 2889.06848578 Eh
Electronic Energy -5417.28592501 Eh
One Electron Energy -9228.17420665 Eh
Two Electron Energy 3810.88828164 Eh
Potential Energy -5049.83223008 Eh
Kinetic Energy 2521.61479085 Eh
Virial Ratio 2.00261842
Dispersion correction -0.020541731 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.32665 -5.20821 -0.88156
y -18.43395 17.52073 -0.91321
z 1.47450 -3.12822 -1.65372
μ [Debye] 5.29883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21743922 Eh
Final Single Point Energy -2528.23798096
CPCM Dielectric -0.03037415 Eh
Nuclear Repulsion 2889.06848578 Eh
Dispersion correction -0.020541731 Eh

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