GENERAL INFO

Title: /sp/SH2_novo sp_cys-sh2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101897
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C8H18N2O4SeS2
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 H4 1.096867
C1 C2 1.525093
C1 C3 1.529468
C1 N13 1.465602
C2 O17 1.341671
C2 O16 1.209066
C3 S12 1.833101
C3 H5 1.093508
C3 H6 1.091714
Se7 S12 2.537477
Se7 S19 2.525290
Se7 C8 1.973695
Se7 C32 1.965011
C8 H10 1.084481
C8 H11 1.087088
C8 H9 1.088171
N13 H15 1.014393
N13 H14 1.014788
O17 H18 0.969769
S19 C20 1.831902
C20 H21 1.092238
C20 H22 1.092196
C20 C23 1.526396
C23 C25 1.520252
C23 N26 1.472694
C23 H24 1.100475
C25 O29 1.353748
C25 O31 1.205731
N26 H27 1.014544
N26 H28 1.014688
O29 H30 0.969948
C32 H34 1.085405
C32 H33 1.085464
C32 H35 1.085925

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 -3924.02866361 Eh
Nuclear Repulsion 2116.25418000 Eh
Electronic Energy -6040.28284361 Eh
One Electron Energy -9652.65198887 Eh
Two Electron Energy 3612.36914526 Eh
Potential Energy -7859.73854621 Eh
Kinetic Energy 3935.70988260 Eh
Virial Ratio 1.99703199

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.44792 6.44000 -1.00793
y -8.88874 7.58909 -1.29966
z 2.90473 -0.91434 1.99039
μ [Debye] 6.56290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3924.02866361 Eh
Dispersion correction -0.07828314 Eh
Final Single Point Energy -3924.10694674 Eh
Nuclear Repulsion 2116.25418 Eh

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