GENERAL INFO

Title: Thiosultap-sodium_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343227
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 1.813938
S1 S3 2.076900
S2 C14 1.822249
S2 S4 2.097685
S3 O8 1.430566
S3 O7 1.464167
S3 O5 1.580941
S4 O6 1.570953
S4 O9 1.462897
S4 O10 1.430074
O5 H28 0.990389
O6 H29 0.994102
N11 C12 1.445417
N11 C16 1.443893
N11 C15 1.442845
C12 C14 1.539575
C12 C13 1.527500
C12 H17 1.085435
C13 H19 1.092035
C13 H18 1.088497
C14 H20 1.090165
C14 H21 1.093979
C15 H23 1.100051
C15 H24 1.090804
C15 H22 1.090682
C16 H27 1.090769
C16 H26 1.100074
C16 H25 1.089871

Total SCF energy

Value Units
Total Energy -2297.34630017 Eh
Nuclear Repulsion 2000.09436190 Eh
Electronic Energy -4297.44066207 Eh
One Electron Energy -7145.02230667 Eh
Two Electron Energy 2847.58164460 Eh
Potential Energy -4588.72319857 Eh
Kinetic Energy 2291.37689840 Eh
Virial Ratio 2.00260516
Dispersion correction -0.018425445 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.94459 20.81397 -2.13062
y -11.82753 10.54222 -1.28531
z 2.73950 -3.31821 -0.57872
μ [Debye] 6.49353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.34630017 Eh
Final Single Point Energy -2297.36472561
Nuclear Repulsion 2000.0943619 Eh
Dispersion correction -0.018425445 Eh

Report data Creative Commons License
This HTML file Creative Commons License