GENERAL INFO

Title: Thiosultap-sodium_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343223
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 1.819621
S1 S3 2.068310
S2 S4 2.082121
S2 C14 1.823390
S3 O8 1.438342
S3 O7 1.459962
S3 O5 1.577351
S4 O9 1.460120
S4 O10 1.437596
S4 O6 1.573611
O5 H28 0.991113
O6 H29 0.990332
N11 C12 1.450089
N11 C15 1.446265
N11 C16 1.447562
C12 H17 1.087469
C12 C13 1.535875
C12 C14 1.537821
C13 H19 1.092555
C13 H18 1.089375
C14 H20 1.088748
C14 H21 1.093645
C15 H24 1.099628
C15 H23 1.089979
C15 H22 1.091387
C16 H25 1.098619
C16 H26 1.090262
C16 H27 1.091936

Solvation input

CPCM Dielectric -0.02874740Eh

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 -2297.36490693 Eh
Nuclear Repulsion 1997.23833972 Eh
Electronic Energy -4294.60324665 Eh
One Electron Energy -7138.96931412 Eh
Two Electron Energy 2844.36606747 Eh
Potential Energy -4588.68299367 Eh
Kinetic Energy 2291.31808674 Eh
Virial Ratio 2.00263901
Dispersion correction -0.018360151 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.29767 21.33887 -2.95880
y -9.15386 7.77918 -1.37469
z 1.68277 -2.67045 -0.98768
μ [Debye] 8.66442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.36490693 Eh
Final Single Point Energy -2297.38326708
CPCM Dielectric -0.0287474 Eh
Nuclear Repulsion 1997.23833972 Eh
Dispersion correction -0.018360151 Eh

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