Title: /sp/cys_sh_oh cys-sh-oh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101903
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H13NO3SeS
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 0

Bond distances

Atom1 Atom2 Distance
C1 C3 1.530824
C1 N17 1.465953
C1 H4 1.097850
C1 C2 1.524664
C2 O20 1.208987
C2 O21 1.341951
C3 H5 1.094525
C3 H6 1.090238
C3 S16 1.832611
Se7 C12 1.961175
Se7 O23 2.022579
Se7 S16 2.474837
Se7 C8 1.962590
C8 H11 1.085528
C8 H10 1.086612
C8 H9 1.087711
C12 H14 1.085370
C12 H15 1.087071
C12 H13 1.087275
N17 H19 1.015024
N17 H18 1.015286
O21 H22 0.969797
O23 H24 0.965951

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 -3278.40683318 Eh
Nuclear Repulsion 1180.15286507 Eh
Electronic Energy -4458.55969826 Eh
One Electron Energy -6898.42626050 Eh
Two Electron Energy 2439.86656224 Eh
Potential Energy -6569.95285974 Eh
Kinetic Energy 3291.54602655 Eh
Virial Ratio 1.99600820

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 1.60438 -2.62051 -1.01613
y -12.49291 12.54365 0.05075
z -6.37481 6.81257 0.43776
μ [Debye] 2.81525

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3278.40683318 Eh
Dispersion correction -0.04827261 Eh
Final Single Point Energy -3278.45510579 Eh
Nuclear Repulsion 1180.15286507 Eh

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