GENERAL INFO

Title: Thiosultap-sodium_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343222
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 1.823005
S1 S3 2.083303
S2 S4 2.064572
S2 C14 1.819831
S3 O5 1.576021
S3 O7 1.457945
S3 O8 1.437854
S4 O9 1.460184
S4 O10 1.437886
S4 O6 1.580634
O5 H28 0.988695
O6 H29 0.985319
N11 C16 1.446754
N11 C15 1.449456
N11 C12 1.450228
C12 C13 1.547703
C12 H17 1.090859
C12 C14 1.529066
C13 H18 1.090297
C13 H19 1.093386
C14 H20 1.091016
C14 H21 1.086124
C15 H24 1.099448
C15 H23 1.090281
C15 H22 1.090833
C16 H26 1.090950
C16 H27 1.091028
C16 H25 1.100768

Solvation input

CPCM Dielectric -0.03043662Eh

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 -2297.36512336 Eh
Nuclear Repulsion 1983.85143547 Eh
Electronic Energy -4281.21655883 Eh
One Electron Energy -7112.34973149 Eh
Two Electron Energy 2831.13317267 Eh
Potential Energy -4588.67700419 Eh
Kinetic Energy 2291.31188083 Eh
Virial Ratio 2.00264182
Dispersion correction -0.018067194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.12770 21.92541 -3.20229
y -8.13026 7.32471 -0.80555
z -1.37886 0.61178 -0.76707
μ [Debye] 8.61665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.36512336 Eh
Final Single Point Energy -2297.38319056
CPCM Dielectric -0.03043662 Eh
Nuclear Repulsion 1983.85143547 Eh
Dispersion correction -0.018067194 Eh

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