GENERAL INFO

Title: /opt/ion_cys sp_ion_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101887
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H6NO2S
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 N6 1.512951
C1 C3 1.563690
C1 H2 1.089715
C1 C9 1.540837
C3 O5 1.238570
C3 O4 1.266053
N6 H8 1.000000
N6 H13 1.000000
N6 H7 0.999999
C9 H11 1.094999
C9 S12 1.847700
C9 H10 1.090200

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

Total SCF energy

Value Units
Total Energy -721.62262976 Eh
Nuclear Repulsion 363.94813801 Eh
Electronic Energy -1085.57076777 Eh
One Electron Energy -1724.66631171 Eh
Two Electron Energy 639.09554394 Eh
Potential Energy -1441.64281230 Eh
Kinetic Energy 720.02018254 Eh
Virial Ratio 2.00222556

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.45798 -0.29402 -0.75200
y -2.69464 0.05102 -2.64362
z -0.74403 1.57095 0.82692
μ [Debye] 7.29546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.62262976 Eh
Dispersion correction -0.02182554 Eh
Final Single Point Energy -721.6444553 Eh
Nuclear Repulsion 363.94813801 Eh

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