GENERAL INFO

Title: /opt/Se_OH_cys sp_Se_OH_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101876
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 C10 1.519220
C1 H2 1.090097
C1 N6 1.516026
C1 C3 1.583521
C3 O5 1.230785
C3 O4 1.259867
N6 H7 1.000000
N6 H9 1.000000
N6 H8 1.000000
C10 H12 1.091697
C10 H11 1.087885
C10 S13 1.842642
S13 Se14 2.533234
Se14 C15 1.962123
Se14 C19 2.056173
Se14 O23 1.902266
C15 H17 1.085182
C15 H16 1.088394
C15 H18 1.089922
C19 H21 1.091510
C19 H20 1.091616
C19 H22 1.090041
O23 H24 0.969326

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

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

Total SCF energy

Value Units
Total Energy -3278.39187403 Eh
Nuclear Repulsion 1157.52357075 Eh
Electronic Energy -4435.91544478 Eh
One Electron Energy -6851.25943132 Eh
Two Electron Energy 2415.34398654 Eh
Potential Energy -6570.00836411 Eh
Kinetic Energy 3291.61649008 Eh
Virial Ratio 1.99598233

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.09460 -7.82627 0.26833
y 2.73023 -4.78926 -2.05903
z 14.99605 -21.29588 -6.29983
μ [Debye] 16.86027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3278.39187403 Eh
Dispersion correction -0.04842314 Eh
Final Single Point Energy -3278.44029717 Eh
Nuclear Repulsion 1157.52357075 Eh

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