GENERAL INFO

Title: Thiosultap-sodium_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343224
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H13NO6S4
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 C13 1.817037
S1 S3 2.073732
S2 C14 1.824227
S2 S4 2.079116
S3 O8 1.439464
S3 O7 1.457002
S3 O5 1.582633
S4 O9 1.458115
S4 O10 1.438410
S4 O6 1.578597
O5 H28 0.985716
O6 H29 0.983707
N11 C12 1.449948
N11 C15 1.448658
N11 C16 1.447445
C12 C14 1.537399
C12 C13 1.528018
C12 H17 1.085525
C13 H19 1.092377
C13 H18 1.088848
C14 H20 1.090076
C14 H21 1.093722
C15 H22 1.091033
C15 H23 1.098760
C15 H24 1.090519
C16 H27 1.091199
C16 H26 1.099402
C16 H25 1.090741

Solvation input

CPCM Dielectric -0.03109525Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2297.36657818 Eh
Nuclear Repulsion 1994.07072889 Eh
Electronic Energy -4291.43730707 Eh
One Electron Energy -7132.85516866 Eh
Two Electron Energy 2841.41786159 Eh
Potential Energy -4588.66701004 Eh
Kinetic Energy 2291.30043186 Eh
Virial Ratio 2.00264747
Dispersion correction -0.018296546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.59090 19.93699 -2.65391
y -12.11518 10.30301 -1.81217
z 2.68900 -3.64363 -0.95463
μ [Debye] 8.52110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.36657818 Eh
Final Single Point Energy -2297.38487473
CPCM Dielectric -0.03109525 Eh
Nuclear Repulsion 1994.07072889 Eh
Dispersion correction -0.018296546 Eh

Report data Creative Commons License
This HTML file Creative Commons License