GENERAL INFO

Title: benfuresate_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368997
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16O4S
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
S1 O4 1.449462
S1 O5 1.448843
S1 O3 1.629615
S1 C16 1.779680
O2 C9 1.348572
O2 C8 1.438194
O3 C14 1.391073
C6 C10 1.530589
C6 C11 1.521830
C6 C8 1.542476
C6 C7 1.507696
C7 C9 1.388363
C7 C12 1.378204
C8 H18 1.095336
C8 H19 1.090471
C9 C13 1.382702
C10 H22 1.092092
C10 H20 1.091388
C10 H21 1.091544
C11 H24 1.091213
C11 H25 1.091957
C11 H23 1.090716
C12 H26 1.083747
C12 C14 1.389597
C13 H27 1.082107
C13 C15 1.391502
C14 C15 1.385357
C15 H28 1.082675
C16 H30 1.090313
C16 H29 1.090832
C16 C17 1.518293
C17 H33 1.089370
C17 H32 1.088957
C17 H31 1.088614

Solvation input

CPCM Dielectric -0.02733763Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1166.10204495 Eh
Nuclear Repulsion 1416.39439688 Eh
Electronic Energy -2582.49644183 Eh
One Electron Energy -4410.09349449 Eh
Two Electron Energy 1827.59705265 Eh
Potential Energy -2327.96222657 Eh
Kinetic Energy 1161.86018161 Eh
Virial Ratio 2.00365092
Dispersion correction -0.015260546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.73105 -6.39123 0.33982
y 15.17437 -12.71802 2.45635
z 0.15803 0.53861 0.69665
μ [Debye] 6.54702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1166.10204495 Eh
Final Single Point Energy -1166.1173055
CPCM Dielectric -0.02733763 Eh
Nuclear Repulsion 1416.39439688 Eh
Dispersion correction -0.015260546 Eh

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