GENERAL INFO

Title: /sp/cys_sh+ cys-sh+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101899
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12NO2SeS
Calculation type: Single point
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H4 1.092174
C1 N17 1.444481
C1 C3 1.545916
C1 C2 1.529559
C2 O20 1.212845
C2 O21 1.332028
C3 S16 1.845668
C3 H6 1.094065
C3 H5 1.087628
Se7 S16 2.243427
Se7 C8 1.964206
Se7 C12 1.968139
C8 H11 1.089631
C8 H10 1.087430
C8 H9 1.085348
C12 H13 1.087624
C12 H14 1.090154
C12 H15 1.087285
N17 H18 1.013974
N17 H19 1.012685
O21 H22 0.971656

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

Radii (Å):
C 1.7000
H 1.2000
Se 1.9000
S 1.8000
N 1.5500
O 1.5200

Total SCF energy

Value Units
Total Energy -3202.41269050 Eh
Nuclear Repulsion 1041.92489207 Eh
Electronic Energy -4244.33758256 Eh
One Electron Energy -6498.44920031 Eh
Two Electron Energy 2254.11161775 Eh
Potential Energy -6418.12753259 Eh
Kinetic Energy 3215.71484209 Eh
Virial Ratio 1.99586339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.72395 2.16376 0.43981
y -11.63800 12.99718 1.35918
z -7.88583 8.61576 0.72994
μ [Debye] 4.07767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.4126905 Eh
Dispersion correction -0.04444732 Eh
Final Single Point Energy -3202.45713781 Eh
Nuclear Repulsion 1041.92489207 Eh

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