GENERAL INFO

Title: /sp/cys_cyclic cys-cyclic
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101904
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 C3 1.516186
C1 N18 1.508221
C1 H4 1.090982
C1 C2 1.561491
C2 O17 1.262477
C2 O22 1.229427
C3 H5 1.088133
C3 H6 1.092901
C3 S16 1.857393
Se7 C12 1.965561
Se7 S16 2.443536
Se7 C8 1.963052
C8 H10 1.088281
C8 H11 1.088089
C8 H9 1.087325
C12 H15 1.087798
C12 H14 1.088734
C12 H13 1.088293
N18 H20 1.019035
N18 H19 1.059721
N18 H21 1.021124

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

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

Total SCF energy

Value Units
Total Energy -3202.42107036 Eh
Nuclear Repulsion 986.52930088 Eh
Electronic Energy -4188.95037125 Eh
One Electron Energy -6389.45724779 Eh
Two Electron Energy 2200.50687655 Eh
Potential Energy -6418.11219568 Eh
Kinetic Energy 3215.69112531 Eh
Virial Ratio 1.99587334

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.60962 -3.06338 -4.67300
y -17.37128 18.26855 0.89727
z -8.35300 9.93324 1.58024
μ [Debye] 12.74433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.42107036 Eh
Dispersion correction -0.0418521 Eh
Final Single Point Energy -3202.46292247 Eh
Nuclear Repulsion 986.52930088 Eh

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